[ CAS No. 961-07-9 ]

Name: 961-07-9|2-Amino-9-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,9-dihydro-6H-purin-6-one|95%
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SKU: A530913
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{[proInfo.proName]} (Synonyms:2'-Deoxyguanosine monohydrate) ,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 961-07-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 961-07-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 961-07-9 ]

SDS Specification

Alternatived Products of [ 961-07-9 ]

Product Details of [ 961-07-9 ]

CAS No. :	961-07-9	MDL No. :	MFCD00080300
Formula :	C₁₀H₁₃N₅O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YKBGVTZYEHREMT-KVQBGUIXSA-N
M.W :	267.24	Pubchem ID :	135398592
Synonyms :	2'-Deoxyguanosine monohydrate

Calculated chemistry of [ 961-07-9 ]

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	64.34
TPSA :	139.28 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.15
Log Po/w (XLOGP3) :	-1.3
Log Po/w (WLOGP) :	-1.97
Log Po/w (MLOGP) :	-1.18
Log Po/w (SILICOS-IT) :	-1.33
Consensus Log Po/w :	-1.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	33.9 mg/ml ; 0.127 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	19.9 mg/ml ; 0.0746 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.3
Solubility :	133.0 mg/ml ; 0.497 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.61

Safety of [ 961-07-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 961-07-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 961-07-9 ]
Downstream synthetic route of [ 961-07-9 ]

[ 961-07-9 ] Synthesis Path-Upstream 1~4

1
[ 961-07-9 ]
[ 51093-31-3 ]
[ 85888-50-2 ]
[ 85899-54-3 ]
[ 34371-14-7 ]

Reference： [1] Zeitschrift fuer Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1985, vol. 40, # 11, p. 1519 - 1531

2
[ 961-07-9 ]
[ 19916-78-0 ]
[ 73-40-5 ]
[ 34371-14-7 ]

Reference： [1] Journal of the Chemical Society. Perkin Transactions 2, 1998, # 6, p. 1365 - 1374

3
[ 961-07-9 ]
[ 4005-49-6 ]
[ 4546-72-9 ]

Reference： [1] Nucleosides, Nucleotides and Nucleic Acids, 2007, vol. 26, # 8-9, p. 905 - 909

4
[ 961-07-9 ]
[ 890-38-0 ]

Reference： [1] Advanced Synthesis and Catalysis, 2018, vol. 360, # 2, p. 305 - 312

[ 961-07-9 ] Synthesis Path-Downstream 1~68

1
[ 2181-42-2 ]
[ 961-07-9 ]
[ 578-76-7 ]
[ 107149-64-4 ]
[ 72398-32-4 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1980,p. 2787 - 2792
[2]Journal of the Chemical Society. Perkin transactions I,1980,p. 2787 - 2792
[3]Journal of the Chemical Society. Perkin transactions I,1980,p. 2787 - 2792

2
[ 97-72-3 ]
[ 961-07-9 ]
[ 68892-42-2 ]

Yield	Reaction Conditions	Operation in experiment
75%		Example 1N -Isobutyryl-2 ' -deoxyguanosine (50)2'-Deoxyguanosine (49) (5 g, 18.72 mmol) was coevaporated with pyridine (100 niL) three times and suspended in dry pyridine (100 rnL). Trimethylchlorosilane (11.88 rnL, 93.63 mmol) was added, and the resulting solution was stirred at room temperature for 2 h. Isobutyric anhydride (15.54 mL, 93.65 mmol) was added, and the mixture was stirred at room temperature for 4 h under argon atmosphere. The reaction was cooled in an ice bath, and water (30 mL) was added. After 15 min, 29% aqueous ammonia (30 mL) was added, and the reaction was stirred for 15 min. The solution was then evaporated to near dryness, and the residue was dissolved in water (300 mL). The aqueous layer was washed with dichloromethane (150 mL) and crystallization occurred quickly in water. The compound was filtrated then dried overnight under vacuum to afford the title compound 50 (4.75 g, 75%) as a white solid. 1H NMR (DMSO-J6) delta 1.01-1.10 (m, 6H, 2xCH3), 2.20-2.26 (m, IH, H-2'), 2.46-2.57 (m, IH, H- ), 2.71-2.76 (m, IH, H- ), 3.43-3.55 (m, 2H, H-5', H-5"), 3.77- 3.81 (m, IH, H-4'), 4.31-4.35 (m, IH, H- ), 4.93 (br s, OH), 5.29 (br s, OH), 6.17 (t, IH, J = 6.0 Hz, H-I'), 8.20 (s, IH, H-8), 10.97 (br s, 2x NH).
75%		N2-Isobutyryl-2 '-deoxyguanosine (50)2'-Deoxyguanosine (49) (5 g, 18.72 mmol) was coevaporated with pyridine (100 mL) three times and suspended in dry pyridine (100 mL). Trimethylchlorosilane (11.88 mL, 93.63 mmol) was added, and the resulting solution was stirred at room temperature for 2 h. Isobutyric anhydride (15.54 mL, 93.65 mmol) was added, and the mixture was stirred at room temperature for 4 h under argon atmosphere. The reaction was cooled in an ice bath, and water (30 mL) was added. After 15 min, 29% aqueous ammonia (30 mL) was added, and the reaction was stirred for 15 min. The solution was then evaporated to near dryness, and the residue was dissolved in water (300 mL). The aqueous layer was washed with dichloromethane (150 mL) and crystallization occurred quickly in water. The compound was filtrated then dried overnight under vacuum to afford the title compound 50 (4.75 g, 75%) as a white solid. 1H NMR (DMSO-J6) delta 1.01-1.10 (m, 6H, 2xCH3), 2.20-2.26 (m, IH, H-2'), 2.46-2.57 (m, IH, H- ), 2.71-2.76 (m, IH, H- ), 3.43-3.55 (m, 2H, H-5 H-5"), 3.77-3.81 (m, IH, H-4'), 4.31-4.35 (m, IH, H- ), 4.93 (br s, OH), 5.29 (br s, OH), 6.17 (t, IH, J = 6.0 Hz, H-T), 8.20 (s, IH, H-8), 10.97 (br s, 2x NH).
		2'-deoxyguanosine hydrate (Gamma) was co-evaporated with pyridine and suspended in dry pyridine. Trimethyl silyl chloride was added and stirred for 30 minutes. Isobutyric anhydride was added and stirred for three hours. Water was added. The mixture was evaporated and dissolved in ethyl ether. After washing with water compound 2' precipitates.

Reference： [1]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 1475 - 1481
[2]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 60 - 64
[3]Patent: WO2010/68708,2010,A2 .Location in patent: Page/Page column 44-45
[4]Patent: WO2008/143846,2008,A1 .Location in patent: Page/Page column 54-55
[5]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1996,vol. 35,p. 657 - 661
[6]Bioorganic and Medicinal Chemistry,2010,vol. 18,p. 7302 - 7309
[7]Synthesis,1983,p. 540 - 541
[8]Patent: WO2012/17434,2012,A2 .Location in patent: Page/Page column 33
[9]Organic and Biomolecular Chemistry,2012,vol. 10,p. 1510 - 1513

3
[ 961-07-9 ]
[ 142559-87-3 ]
[ 137608-88-9 ]
[ 88847-89-6 ]

Reference： [1]Journal de Chimie Physique et de Physico-Chimie Biologique,1991,vol. 88,p. 1053 - 1060

4
[ 961-07-9 ]
[ 142559-87-3 ]
[ 137608-88-9 ]
[ 88847-89-6 ]
[ 152785-98-3 ]

Reference： [1]Journal de Chimie Physique et de Physico-Chimie Biologique,1991,vol. 88,p. 1069 - 1076

5
[ 68743-68-0 ]
[ 961-07-9 ]
[ 59578-62-0 ]
[ 100021-45-2 ]
3-hydroxy-1-(3-pyridyl)-1-butanone [ No CAS ]
[ 100044-90-4 ]

Reference： [1]Journal of the American Chemical Society,1986,vol. 108,p. 1292 - 1295
[2]Journal of the American Chemical Society,1986,vol. 108,p. 1292 - 1295

6
[ 68743-68-0 ]
[ 961-07-9 ]
[ 100021-45-2 ]
[ 100044-90-4 ]
[ 100021-47-4 ]
2'-deoxy-N-<1-methyl-3-oxo-3-(3-pyridyl)-propyl>guanosine [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1986,vol. 108,p. 1292 - 1295

7
[ 10504-60-6 ]
[ 961-07-9 ]
[ 76567-63-0 ]
[ 5132-79-6 ]

Reference： [1]Bulletin de la Societe Chimique de France,1984,vol. 2,p. 431 - 434

8
[ 68892-42-2 ]
[ 961-07-9 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1994,p. 1833 - 1838

9
[ 4331-29-7 ]
[ 961-07-9 ]
[ 127553-27-9 ]

Reference： [1]Nucleosides and Nucleotides,1995,vol. 14,p. 477 - 480

10
[ 6478-73-5 ]
[ 961-07-9 ]
[ 4600-73-1 ]

Reference： [1]Nucleosides and Nucleotides,1995,vol. 14,p. 477 - 480

11
[ 961-07-9 ]
[ 78581-99-4 ]
(2R,3S,5R)-5-(5,6-Difluoro-benzoimidazol-1-yl)-2-hydroxymethyl-tetrahydro-furan-3-ol [ No CAS ]

Reference： [1]Nucleosides and Nucleotides,1995,vol. 14,p. 477 - 480

12
[ 405-39-0 ]
[ 961-07-9 ]
(S)-2,6-Bis-benzyloxycarbonylamino-hexanoic acid (2R,3S,5R)-5-(2-amino-6-oxo-1,6-dihydro-purin-9-yl)-2-hydroxymethyl-tetrahydro-furan-3-yl ester [ No CAS ]
[ 173410-91-8 ]

Reference： [1]Journal of the American Chemical Society,1995,vol. 117,p. 12408 - 12415

13
[ 684-93-5 ]
[ 961-07-9 ]
[ 964-21-6 ]
[ 5132-79-6 ]
[ 812-00-0 ]
[ 813-78-5 ]
[ 578-76-7 ]
[ 28074-91-1 ]

Reference： [1]Tetrahedron,1997,vol. 53,p. 4063 - 4082

14
[ 961-07-9 ]
[ 63521-92-6 ]
[ 173346-59-3 ]

Reference： [1]Tetrahedron,1997,vol. 53,p. 2731 - 2750

15
[ 961-07-9 ]
[ 137608-88-9 ]
[ 88847-89-6 ]
N-[(1R,9R,10S)-10-Hydroxy-4-oxo-7,12-dioxa-2,5-diaza-tricyclo[7.2.1.0^2,6]dodec-(3E)-ylidene]-guanidine [ No CAS ]
[ 137608-89-0 ]
[ 137608-90-3 ]

Reference： [1]Journal of the American Chemical Society,1997,vol. 119,p. 719 - 723

16
[ 961-07-9 ]
[ 137608-88-9 ]
[ 88847-89-6 ]
[ 152785-98-3 ]

Reference： [1]Photochemistry and Photobiology,1996,vol. 63,p. 768 - 778

17
[ 961-07-9 ]
[ 88847-89-6 ]

Reference： [1]Journal of the American Chemical Society,1997,vol. 119,p. 11373 - 11380
[2]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2141 - 2144
[3]Photochemistry and Photobiology,2000,vol. 72,p. 619 - 624
[4]Chemical Research in Toxicology,1999,vol. 12,p. 270 - 277
[5]Chemical Research in Toxicology,2002,vol. 15,p. 426 - 432
[6]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3627 - 3631
[7]Journal of Organic Chemistry,2011,vol. 76,p. 720 - 723

18
[ 961-07-9 ]
[ 137608-88-9 ]
[ 88847-89-6 ]
[ 152785-98-3 ]
N-[(1R,9R,10S)-10-Hydroxy-4-oxo-7,12-dioxa-2,5-diaza-tricyclo[7.2.1.0^2,6]dodec-(3E)-ylidene]-guanidine [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1998,vol. 120,p. 3549 - 3559

19
[ 961-07-9 ]
[ 137608-88-9 ]
[ 88847-89-6 ]
[ 137608-89-0 ]
[ 137608-90-3 ]

Reference： [1]Chemical Research in Toxicology,1995,vol. 8,p. 379 - 388
[2]Chemical Research in Toxicology,1995,vol. 8,p. 379 - 388
[3]Chemical Research in Toxicology,1995,vol. 8,p. 379 - 388

20
[ 961-07-9 ]
[ 88847-89-6 ]
[ 137608-89-0 ]
[ 137608-90-3 ]

Reference： [1]Chemical Research in Toxicology,1995,vol. 8,p. 379 - 388

21
[ 50-32-8 ]
[ 961-07-9 ]
[ 39000-82-3 ]
[ 114378-32-4 ]

Reference： [1]Chemical Research in Toxicology,1998,vol. 11,p. 1201 - 1208

22
[ 50-32-8 ]
[ 961-07-9 ]
[ 39000-82-3 ]
7-(benzo[a]pyren-6-yl)adenine [ No CAS ]

Reference： [1]Chemical Research in Toxicology,1998,vol. 11,p. 1201 - 1208

23
[ 961-07-9 ]
[ 73-40-5 ]
[ 137608-88-9 ]
[ 88847-89-6 ]
2-amino-4-oxo-5-formamido-6-<N-(2'-deoxy-β-D-ribofuranosyl)>pyrimidine [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 2 (2001),1999,p. 1875 - 1880

24
[ 961-07-9 ]
[ 88847-89-6 ]
[ 152785-98-3 ]

Reference： [1]Photochemistry and Photobiology,2000,vol. 71,p. 12 - 19

25
[ 961-07-9 ]
6,7-Dimethoxycoumarin radical cation [ No CAS ]
[ 120-08-1 ]
2'-deoxyguanosine radical cation [ No CAS ]

Reference： [1]Photochemistry and Photobiology,2000,vol. 72,p. 155 - 162

26
[ 700-06-1 ]
[ 961-07-9 ]
9-((2R,4S,5R)-4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-2-[(1H-indol-3-ylmethyl)-amino]-1,9-dihydro-purin-6-one [ No CAS ]

Reference： [1]Chemical Research in Toxicology,2001,vol. 14,p. 1014 - 1024

27
[ 25152-84-5 ]
[ 961-07-9 ]
[ 288863-37-6 ]
1-[3-(2'-deoxy-β-D-erythro-pentafuranosyl)-5,9-dihydro-9H-imidazo[2,1-i]purin-9-hydroxy]-7-yl}-2-one-3-octanol [ No CAS ]

Reference： [1]Chemical Research in Toxicology,2000,vol. 13,p. 601 - 609

28
[ 961-07-9 ]
[ 88847-89-6 ]
[ 168701-80-2 ]
8-nitro-2'-deoxyguanosine [ No CAS ]

Reference： [1]Chemical Research in Toxicology,2001,vol. 14,p. 438 - 450

29
[ 194-59-2 ]
[ 961-07-9 ]
2-amino-7-(7H-dibenzo[c,g]carbazol-5-yl)-1,7-dihydro-purin-6-one [ No CAS ]
2-amino-7-(7H-dibenzo[c,g]carbazol-6-yl)-1,7-dihydro-purin-6-one [ No CAS ]
2-amino-8-(7H-dibenzo[c,g]carbazol-6-yl)-1,7-dihydro-purin-6-one [ No CAS ]

Reference： [1]Chemical Research in Toxicology,1997,vol. 10,p. 225 - 233

30
[ 961-07-9 ]
[ 88847-89-6 ]
spiroiminodihydantoin deoxiribonucleoside [ No CAS ]

Reference： [1]Organic Letters,2002,vol. 4,p. 537 - 540
[2]Organic Letters,2002,vol. 4,p. 537 - 540
[3]Journal of Mass Spectrometry,2007,vol. 42,p. 1326 - 1332

31
[ 961-07-9 ]
[ 73-40-5 ]
[ 88847-89-6 ]

Reference： [1]Journal of Physical Chemistry B,2002,vol. 106,p. 7704 - 7712

32
[ 4291-63-8 ]
[ 961-07-9 ]
[ 106449-56-3 ]

Reference： [1]Pharmazie,2003,vol. 58,p. 122 - 124

33
[ 961-07-9 ]
[ 1839-18-5 ]
[ 4291-63-8 ]

Reference： [1]Helvetica Chimica Acta,2002,vol. 85,p. 1901 - 1908
[2]ChemCatChem,2018,vol. 10,p. 4406 - 4416

34
[ 961-07-9 ]
[ 88847-89-6 ]
[ 142559-87-3 ]
spiroiminodihydantoin deoxiribonucleoside [ No CAS ]
[ 444816-83-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2003,vol. 11,p. 2157 - 2162

35
[ 961-07-9 ]
dehydro-guanidinohydantoin [ No CAS ]
[ 88847-89-6 ]
(5'R)-5',8-cyclo-2'-deoxyguanosine [ No CAS ]
N¹-(β-D-erythro-pentofuranosyl)-5-guanidinohydantoin [ No CAS ]

Reference： [1]Nucleosides, nucleotides and nucleic acids,2006,vol. 25,p. 259 - 278

36
[ 961-07-9 ]
[ 88847-89-6 ]
[ 152785-98-3 ]
spiroiminodihydantoin deoxiribonucleoside [ No CAS ]

Reference： [1]Tetrahedron,2006,vol. 62,p. 10709 - 10715

37
[ 961-07-9 ]
[ 235439-61-9 ]
[ 142559-87-3 ]
[ 137608-88-9 ]
[ 88847-89-6 ]

Reference： [1]Photochemistry and Photobiology,2006,vol. 82,p. 191 - 199

38
[ 961-07-9 ]
[ 68892-42-2 ]

Reference： [1]Nucleosides, nucleotides and nucleic acids,2002,vol. 21,p. 393 - 400
[2]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1993,vol. 32,p. 916 - 919
[3]Helvetica Chimica Acta,1982,vol. 65,p. 2372 - 2393
[4]Journal of the American Chemical Society,1982,vol. 104,p. 1316 - 1319
[5]Synthesis,1984,p. 965 - 968

39
[ 21740-23-8 ]
[ 961-07-9 ]

Reference： [1]Nucleosides, nucleotides and nucleic acids,2001,vol. 20,p. 1291 - 1293

40
[ 554-68-7 ]
[ 961-07-9 ]
[ 93635-99-5 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium methylate; In methanol; hexane; N,N-dimethyl-formamide;	Step (1b) N-isobutyryl <strong>[961-07-9]deoxyguanosine</strong> A chilled 25% methanolic solution of sodium methoxide (76 g, 0.35 mol. 0.5 eq based on dG) is added slowly to a cooled mixture (about -18 to about -20 C.) of the dehydrated organic phase from step (1a) above diluted in 2.0 l of methanol. The temperature of the mixture is maintained at or below -15 C. during the addition, and during the course of the de-protection reaction. Samples are taken about every 30 min. Additional NaOCH3 is used to keep the reaction going and to lower the combined di- and triacylated dG level to below 3%. When the reaction is completed, 100 g of triethylammonium chloride (0.7 mol, 1 eq based on dG) is added to the mixture, which is stirred for 30 min at -15 C. and warmed up to 20 C. and stirred for an additional hour (at 20 C.). 2.0 l of DMF is added to the mixture, which is distilled at ambient pressure at about 80 C. to remove methanol, methylene chloride, methyl isobutyrate, triethylamine and other low-boiling components. When no more distillate is collected, 2.0 l of hexane is added to the mixture, which is distilled again to azeotropically remove any residual methanol.

Reference： [1]Patent: US2003/162957,2003,A1

41
magnesium hydroxide [ No CAS ]
2,3-dideoxy-α-D-ribose-1-phosphate [ No CAS ]
2-deoxyribose-1-phosphate di(monocyclohexylammonium) salt [ No CAS ]
[ 73-40-5 ]
[ 961-07-9 ]

Yield	Reaction Conditions	Operation in experiment
99%	With sodium hydroxide; In water;	Example 49 Preparation of 2'-deoxyguanosine To 20 g of purified water were added 3.22 g of 2-deoxyribose-1-phosphate di(monocyclohexylammonium) salt prepared in Example 24 (7.72 mmol), 1.11 g of guanine (7.34 mmol) and 0.67 g of magnesium hydroxide (11.48 mmol). The reaction mixture was adjusted to pH 9 with a 20% aqueous solution of sodium hydroxide. To the mixture was added 0.1 mL of the above enzyme solution (0.1 mL), and the mixture was reacted with stirring at 50 C. for 8 hours. HPLC analysis for the reaction mixture after 8 hours indicated that the desired 2'-deoxyguanosine was provided with a reaction yield of 99%.

Reference： [1]Patent: US2002/193314,2002,A1

42
tris(trimethyl)silyltriflate [ No CAS ]
[ 961-07-9 ]
2-Amino-(2-deoxy-β-D-erythropentofuranosyl)adenine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
24.2%	With chloro-trimethyl-silane; ammonia; 1,1,1,3,3,3-hexamethyl-disilazane; In methanol; water; toluene;	EXAMPLE 32 2-Amino- (2-deoxy-beta-D-erythropentofuranosyl)adenine 5.0 g (18.6 mmol) <strong>[961-07-9]deoxyguanosine</strong> is silylated for 10 hours at 145 C. with 200 ml hexamethyldisilazane (HMDS) and 0.5 ml trimethylchlorosilane (TCS) in the same manner as the corresponding ribo compound [2][3]. Subsequently excess HMDS is removed by distillation under normal pressure. The remaining turbid syrup ([2]) is taken up in a mixture of 30 ml absolute toluene and 2 ml HMDS. This mixture is transferred into a 300 ml autoclave. After addition of 4 ml of a 0.5 M solution (2 mmol) of tris(trimethyl)silyltriflate in absolute toluene, it is pressurized for 0.5 hours with NH3 (5 bar) at 0 C.; then it is heated for 48 hours at 145 C. (external temperature regulation). After cooling to room temperature, the NH3 is carefully vented. The solid residue is suspended in 150 ml methanol (ultrasonic bath), admixed with 150 ml water and transsilylated for 4 hours at 100 C. After removing the methanol by distillation, 250 ml water is added, the solution is admixed with active charcoal, hot-filtered and rewashed with 100 ml hot water. The yellow filtrate is applied to a Dowex 12 column (202 cm, OH-). Elution with 500 ml water yields a main zone from which the product (1.2 g, 24.2%) is obtained after evaporation as a yellow powder. The product is identical with an authentic sample [1][4-6). TLC (silica gel, CH2 Cl2 /MeOH 4:1): Rf =0.4. UV (MeOH):=lambdamax 217 (23500), 256 (8900), 282 (9900). 13 C-NMR in ((D6)DMSO): 160.2 C(6); 156.3 C(2); 151.3 C(4); 135.9 C(8); 113.5 C(5); 87.8 C(4'); 83.2 C(1'); 71.1 C(3'); 62.1 C(5').

Reference： [1]Patent: US6147199,2000,A

43
[ 961-07-9 ]
[ 2719-27-9 ]
[ 168466-00-0 ]

Yield	Reaction Conditions	Operation in experiment
	With chloro-trimethyl-silane; ammonium fluoride; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; pyridine; methanol; ice-water; ethanol; water; toluene;	EXAMPLE A1 Preparation of N2 -cyclohexylcarbonyl-<strong>[961-07-9]2'-<strong>[961-07-9]deoxyguanosine</strong></strong> 28 g of <strong>[961-07-9]deoxyguanosine</strong> are taken up in 3200 ml of absolute pyridine and the solution is then concentrated to dryness under vacuum at 50 C. The nucleoside is taken up with 340 ml of diisopropylethylamine and to the solution are added 127 ml of trimethylchlorosilane. The mixture is stirred for 2 hours at room temperature and then a solution of 100 ml of absolute tetrahydrofuran (THF) and 20.4 ml of cyclohexanecarbonyl chloride is added over 1 hour. The reaction mixture is cooled to 0 C. after 16 hours and 100 ml of methanol are added over 1 hour, followed by the addition of 180 ml of an aqueous 35% solution of ammonium fluoride. One hour after addition of the fluoride, the volatile constituents are removed by evaporation under vacuum at 50 C. Residual pyridine is removed by coevaporation with 2200 ml of toluene. The crude product is stirred with 700 ml of ice-water for 30 minutes and then filtered. The filter cake is treated in 700 ml of a boiling solution of ethanol/water (7:3 v/v). Insoluble matter is filtered off hot. The title compound precipitates from the cooled filtrate and is vacuum dried. 1 H-NMR:(DMSO) 8.14: s, H8; 6.21: t, 1'; 5.34, 4.97: 2H s (broad) OH; 4.88: m, 3'; 3.8: m, 4'; 2.5: 2H: 2'-, H1 of CC group; 2.26: m, 2'; 1.1-1.9: 10H, m, CC group.

Reference： [1]Patent: US5639867,1997,A

44
[ 19962-37-9 ]
[ 961-07-9 ]
[ 1061382-93-1 ]
[ 4318-06-3 ]

Reference： [1]Nucleosides, nucleotides and nucleic acids,2007,vol. 26,p. 905 - 909

45
[ 961-07-9 ]
[ 4005-49-6 ]
[ 4546-72-9 ]

Reference： [1]Nucleosides, nucleotides and nucleic acids,2007,vol. 26,p. 905 - 909

46
[ 961-07-9 ]
[ 79-30-1 ]
[ 68892-42-2 ]

Reference： [1]Nucleosides, nucleotides and nucleic acids,2008,vol. 27,p. 1282 - 1300

47
[ 961-07-9 ]
[ 22161-81-5 ]
[ 1069110-41-3 ]

Reference： [1]Organic Letters,2008,vol. 10,p. 4409 - 4412

48
calf thymus DNA, γ-irradiated [ No CAS ]
[ 31077-24-4 ]
[ 105929-27-9 ]
[ 961-07-9 ]
[ 88847-89-6 ]
[ 117182-88-4 ]
(5'R)-5',8-cyclo-2'-deoxyadenosine [ No CAS ]
(5'R)-5',8-cyclo-2'-deoxyguanosine [ No CAS ]
[ 951-77-9 ]
[ 50-89-5 ]
[ 958-09-8 ]

Reference： [1]Organic and Biomolecular Chemistry,2010,vol. 8,p. 3211 - 3219

49
5'-d(AGTAT[5-ethynyl-U]GACCTA)-3' [ No CAS ]
[ 959326-89-7 ]
[ 961-07-9 ]
[ 61135-33-9 ]
[ 50-89-5 ]
[ 958-09-8 ]

Reference： [1]Chemistry - A European Journal,2010,vol. 16,p. 14385 - 14396

50
[ 1468-39-9 ]
[ 961-07-9 ]
[ 68892-42-2 ]

Yield	Reaction Conditions	Operation in experiment
82%		Step 1-N2-Isobutyryl-2'-deoxyguanosine (B5-I)2'-Deoxyguanosine (5.705 g, 20 mmol) was co-evaporated with anhydrous pyridine and then suspended in 200 mL anhydrous pyridine. Trimethylchlorosilane (13 mL, 100 mmol) was added slowly to the suspension cooled in an ice-bath. After 30 min, isobutyric anhydride (17 mL, 100 mmol) was added dropwise and the reaction mixture was stirred for 2.5 h at room temperature. The reaction mixture was then chilled in an ice-bath, 40 mL of cold water was added and let stir for 15 min. Concentrated aqueous NH4OH was added, let stir for another 30 min and rotovapped to give oil with salts. Water was added until all salts dissolved and washed once with equal volume of ether. The product crystallizes immediately in the aqueous layer, which was filtered and dried on vacuum until constant weight to give 5.575 g of 1 (82% yield) as a white solid.

Reference： [1]Patent: US2011/86813,2011,A1 .Location in patent: Page/Page column 33-34

51
[ 961-07-9 ]
[ 100644-65-3 ]
[ 1396404-77-5 ]

Reference： [1]Synlett,2012,vol. 23,p. 1541 - 1545

52
[ 961-07-9 ]
[ 315-30-0 ]
[ 95087-12-0 ]

Reference： [1]Synlett,2012,vol. 23,p. 1541 - 1545

53
[ 961-07-9 ]
[ 100644-67-5 ]
[ 100644-69-7 ]

Reference： [1]Synlett,2012,vol. 23,p. 1541 - 1545

54
[ 961-07-9 ]
[ 107-02-8 ]
[ 91021-93-1 ]
[ 88847-89-6 ]
[ 91021-92-0 ]

Reference： [1]Analytical Chemistry,2013,vol. 85,p. 3190 - 3197

55
[ 961-07-9 ]
[ 55514-92-6 ]
(R)-8-(2-pyrrolidyl)-2'-deoxyguanosine [ No CAS ]
(S)-8-(2-pyrrolidyl)-2'-deoxyguanosine [ No CAS ]
[ 29049-22-7 ]
[ 88847-89-6 ]
[ 88899-00-7 ]

Yield	Reaction Conditions	Operation in experiment
	In aq. acetate buffer; at 4℃; for 12h;pH 3.7;Acidic conditions; UV-irradiation;	dG (10mM) was irradiated in sodium acetate buffer (3M, pH 3.7) in the presence of NPRO (100mM) in a chamber kept at 4C. Continuous mixing was done during the reaction. UVA irradiation was performed for 12h with 20-W black-light bulbs emitting radiation in the range 300-400nm (Panasonic, Japan). Use of a 4-mm thick glass plate between the light source and the reaction solution excluded radiation of wavelength nm. The UVA dose rate at 360nm on the surface of the solution, measured using a black-ray UV intensity meter (Ultraviolet Products, San Gabriel, CA), was 0.98±0.060mW/cm2. Irradiated samples were fractionated using HPLC (TSK-GEL ODS-80Ts, 21.5mm×300mm) equipped with a photodiode array detector SPP-M 10Avp (Shimadzu, Kyoto). These fractions were analyzed by LC-MSMS (API3000 and API4000, AB SCIEX, MA, USA) with positive mode ESI. The column used was Inertsil ODS-3 (1.0mm×150mm), and the eluent was 5mM ammonium acetate with 0-40% methanol. Co-chromatography with authentic specimen was performed with 10muL of irradiated sample mixed with 1nmol of dX, 1nmol of dO or 2nmol of 8-oxodG. 1H NMR spectra of samples dissolved in dimethylsulfoxide-d6 were recorded on a Unity INOVA AS600 spectrometer (Agilent Technologies, Tokyo) at 600MHz.

Reference： [1]Journal of Photochemistry and Photobiology A: Chemistry,2014,vol. 276,p. 1 - 7

56
[ 1946-82-3 ]
[ 961-07-9 ]
[ 78-98-8 ]
C₂₁H₃₁N₇O₈ [ No CAS ]

Reference： [1]Chemical Research in Toxicology,2014,vol. 27,p. 1019 - 1029

57
[ 961-07-9 ]
spiroiminodihydantoin-2'-deoxyribonucleoside [ No CAS ]
[ 73-40-5 ]
[ 5614-64-2 ]
[ 1309569-79-6 ]
5-carboxamido-5-formamido-2-iminohydantion-2′-deoxyribonucleoside [ No CAS ]
5',8-cyclo-2'-deoxyguanosine [ No CAS ]
[ 88847-89-6 ]
N¹-(β-D-erythro-pentofuranosyl)-5-guanidinohydantoin [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 6996 - 7007
[2]Journal of Organic Chemistry,2015,vol. 80,p. 6996 - 7007

58
[ 961-07-9 ]
spiroiminodihydantoin-2'-deoxyribonucleoside [ No CAS ]
[ 73-40-5 ]
[ 104184-01-2 ]
[ 1309569-79-6 ]
5-carboxamido-5-formamido-2-iminohydantion-2′-deoxyribonucleoside [ No CAS ]
5',8-cyclo-2'-deoxyguanosine [ No CAS ]
[ 88847-89-6 ]
N¹-(β-D-erythro-pentofuranosyl)-5-guanidinohydantoin [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 6996 - 7007

59
[ 961-07-9 ]
spiroiminodihydantoin-2'-deoxyribonucleoside [ No CAS ]
5-carboxamido-5-formamido-2-iminohydantion-2′-deoxyribonucleoside [ No CAS ]
5',8-cyclo-2'-deoxyguanosine [ No CAS ]
[ 88847-89-6 ]
N¹-(β-D-erythro-pentofuranosyl)-5-guanidinohydantoin [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 6996 - 7007

60
[ 961-07-9 ]
C₁₀H₁₃N₅O₆ [ No CAS ]
C₁₀H₁₄N₆O₅ [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 711 - 721

61
[ 961-07-9 ]
C₁₀H₁₃N₅O₆ [ No CAS ]
C₁₀H₁₄N₆O₅ [ No CAS ]
C₁₀H₁₄N₆O₅ [ No CAS ]
2,2-Diamino-4-((4S,5R)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-ylamino)-2H-oxazol-5-one [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 711 - 721

62
[ 961-07-9 ]
C₁₀H₁₃N₅O₆ [ No CAS ]
C₁₀H₁₄N₆O₅ [ No CAS ]
C₉H₁₅N₅O₅*H⁽¹⁺⁾ [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 711 - 721

63
[ 461-89-2 ]
[ 961-07-9 ]
[ 10592-61-7 ]

Yield	Reaction Conditions	Operation in experiment
90%	With Escherichia coli purine nucleoside phosphorylase; Escherichia coli uridine phosphorylase; In aq. phosphate buffer; at 40℃; for 60h;pH 7.0;Enzymatic reaction;	<strong>[461-89-2]6-Azauracil</strong> (106 mg,0.937 mmol) and 2'-deoxyguanosine (376 mg, 1.406 mmol)were suspended in 10 mM K,Na-phosphate buffer (10 mL), UP(238 units) and PNP (11 units) were added and reaction mixture was stirred at 40 C for 60 h. After that time, the HPLC(Sytem A) indicated almost complete transformation of startingbase into nucleoside 3b. Precipitated guanine was filtered off;silica gel (3 mL) was added and the mixture was evaporated todryness. The residue was twice co-evaporated with ethanol(10 mL) and put on the top of silica gel column (2 × 15 cm) that was eluted with chloroform/methanol, 15:1 (v/v). 6-Aza-2?-deoxyuridine (3b, 193 mg, 0.842 mmol, 90%) was obtained ascolorless oil [30,75]. UV (H2O) lambdamax, nm (epsilon, M-1cm-1): 262(4,000) at pH 7.0, 255 (4,300) at pH 10.0, 263 (4,000) atpH 4.0; lambdamin: 231 (1,900) at pH 7.0, 224 (2,300) at pH 10.0, 232(1,900) at pH 4.0. Lit. data [9]: UV (phosphate buffer):lambdamax, nm (epsilon, M-1cm-1): 262 (6,900) at pH 5.0, 258 (6,900) atpH 7.0, 255 (7,200) at pH 9.0; ESIMS (positive ion mode): 252[M + Na]+, 273 [M + 2Na - 2H]+; ESIMS (negative ion mode):228 [M - H]+.

Reference： [1]Beilstein Journal of Organic Chemistry,2016,vol. 12,p. 2588 - 2601

64
[ 932-53-6 ]
[ 961-07-9 ]
[ 13410-30-5 ]

Yield	Reaction Conditions	Operation in experiment
80%	With Escherichia coli thymidine phosphorylase; Escherichia coli purine nucleoside phosphorylase; In aq. phosphate buffer; at 40℃; for 72h;pH 7.0;Enzymatic reaction;	6-Azathymine (100 mg, 0.787 mmol)and 2'-deoxyguanosine (315 mg, 1.18 mmol) were suspended in10 mM K,Na-phosphate buffer (20 mL), TP (390 units) andPNP (400 units) were added and reaction mixture was stirred at40 C for 72 h. After that time HPLC (System A) indicatedalmost complete conversion of starting base into its nucleoside.Precipitated guanine was filtered off and filtrate was evaporated to dryness. The residue was dissolved in methanol, filtratedand to the filtrate silica gel (2 mL) was added. The mixture wasevaporated to dryness and the residue was put on top of a silicagel column (2 × 10 cm) that was eluted with chloroform/methanol, 15:1 (v/v). 6-Azathymidine (153 mg, 0.630 mmol, 80%)was obtained as colorless oil [30,75]. UV (H2O) lambdamax, nm (epsilon,M-1cm-1): 263 (5,300) at pH 4.0, 263(5,300) at pH 7.0, 252(6,000) at pH 10.0; lambdamin: 234 (2,400) at pH 4.0, 234 (2,300) atpH 7.0, 223 (3,800) at pH 10.0. Lit. data [26]: UV lambdamax, nm (epsilon,M-1cm-1): 250 (0.1 N HCl) and 265 (0.1 N NaOH); lambdamin, nm:225 and 235. ESIMS (positive ion mode): 266 [M + Na]+, 282[M + K]+; ESIMS (negative ion mode): 242 (M - H]+.

Reference： [1]Beilstein Journal of Organic Chemistry,2016,vol. 12,p. 2588 - 2601

65
[ 73-40-5 ]
[ 958-09-8 ]
[ 961-07-9 ]

Yield	Reaction Conditions	Operation in experiment
	With purine nucleoside phosphorylase; phosphoric acid; In aq. phosphate buffer; at 37℃; for 24h;pH 6.8;Enzymatic reaction;	General procedure: In a 1.5 mL tube, 50 muL (pH 6.8) of a phosphate buffer solution,Raw materials Nucleoside compound 50 mM (each manufactured by Sigma),The target nucleoside compound base (see Table 2) 50 mM,Nucleoside phosphorylase (thymidine phosphorylase,Purine nucleoside phosphorylase, each manufactured by Sigma), 950 muL of waterWas obtained. The final concentration of phosphoric acid and the amount of enzyme are listed in Table 2.The mixture was allowed to react in a warm water bath at 37 C. for 24 hours,A small amount of the mixed solution after the reaction was separated and measured by HPLC,The amount of target nucleoside compound produced was confirmed.Table 2 shows the compound used in the reaction,And raw material nucleoside compound(Mol%) of the nucleoside compound to be produced.

Reference： [1]Patent: JP2015/160832,2015,A .Location in patent: Paragraph 0032-0033

66
[ 961-07-9 ]
[ 4291-63-8 ]

Reference： [1]Advanced Synthesis and Catalysis,2018,vol. 360,p. 305 - 312

67
[ 961-07-9 ]
[ 700-49-2 ]
[ 21679-12-9 ]

Reference： [1]ChemCatChem,2018,vol. 10,p. 4406 - 4416

68
[ 961-07-9 ]
[ 638-53-9 ]
(2R,3S,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-((tridecanoyloxy)methyl)tetrahydrofuran-3-yl tridecanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
23%	With dmap; triethylamine; dicyclohexyl-carbodiimide; In N,N-dimethyl-formamide; at 20℃; for 16h;	To 2-amino-9-((2R,4^,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-l,9- dihydro-6H-purin-6-one A-11 (2.5 g, 9.36 mmol) in DMF (100 mL, 20 vol) at rt was added <strong>[638-53-9]<strong>[638-53-9]tridecanoic</strong> acid</strong> (10 g, 46.82 mmol), TEA (6.6 mL, 46.82 mmol), DCC (9.65 g, 46.816 mmol) and DMAP (1.14 g, 9.36 mmol). The reaction mixture was stirred at rt for 16 h. The solvent was then evaporated, and the residue was taken in water (200 mL) and extracted with ethyl acetate (4 x 10 mL). The combined organic layer was washed with water (150 mL), brine (150 mL), dried over anhydrous Na2S04; filtered, and concentrated under reduced pressure. The residue was purified by silica gel (100-200 mesh) chromatography and further purified by trituration with MeOH to afford (2R,3^,5R)-5-(2-amino-6-oxo-l,6-dihydro-9H-purin-9-yl)-2- ((tridecanoyloxy)methyl)tetrahydrofuran-3-yl tridecanoate (Compound 7) (681 mg, 23%) as a white solid. MS (ESI) m/z 660.6 [M+H]+; 1H MR (400 MHz, CDC13) delta 12.1 (br s, 1H), 7.71 (s, 1H), 6.32-6.2 (m, 3H), 5.39 (d, J= 6 Hz, 1H), 4.46-4.28 (m, 3H), 2.9-2.82 (m, 1H), 2.55-2.48 (m, 1H), 2.35 (q, J = 7.2 Hz, 1H), 1.69-1.56 (m, 4H), 1.38-1.15 (m, 37H), 0.91-0.84 (m, 6H).

Reference： [1]Patent: WO2019/169324,2019,A1 .Location in patent: Paragraph 00175

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H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 961-07-9 ]

Quality Control of [ 961-07-9 ]

Related Doc. of [ 961-07-9 ]

Product Details of [ 961-07-9 ]

Calculated chemistry of [ 961-07-9 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 961-07-9 ]

Application In Synthesis of [ 961-07-9 ]

[ 961-07-9 ] Synthesis Path-Upstream 1~4

[ 961-07-9 ] Synthesis Path-Downstream 1~68

Precautionary Statements-General

Prevention

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Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry