[ CAS No. 5399-87-1 ] {[proInfo.proName]}

Name: 5399-87-1|(2R,3R,4S,5R)-2-(6-Chloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol|98%
Brand: Ambeed
SKU: A569930
Rating: 97 (40 reviews)

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

2D 3D

Structure of 5399-87-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5399-87-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 5399-87-1 ]

SDS Specification

Alternatived Products of [ 5399-87-1 ]

Product Details of [ 5399-87-1 ]

CAS No. :	5399-87-1	MDL No. :	MFCD00005738
Formula :	C₁₀H₁₁ClN₄O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XHRJGHCQQPETRH-KQYNXXCUSA-N
M.W :	286.67	Pubchem ID :	93003
Synonyms :	6-Chloropurine riboside;NSC 4910	Chemical Name :	(2R,3R,4S,5R)-2-(6-Chloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Calculated chemistry of [ 5399-87-1 ]

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	63.28
TPSA :	113.52 Å²

Pharmacokinetics

GI absorption :	High
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) :	-7.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	-1.23
Log Po/w (MLOGP) :	-2.06
Log Po/w (SILICOS-IT) :	-1.01
Consensus Log Po/w :	-0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	2.87 mg/ml ; 0.01 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	1.79 mg/ml ; 0.00624 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	79.0 mg/ml ; 0.275 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.71

Safety of [ 5399-87-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 5399-87-1 ]

* 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.

Downstream synthetic route of [ 5399-87-1 ]

[ 5399-87-1 ] Synthesis Path-Downstream 1~4

1
[ 73604-31-6 ]
[ 2004-06-0 ]
6-(3-hydroxybenzyl)adenosine [ No CAS ]

Reference： [1]Molecules,2013,vol. 18,p. 6990 - 7003
[2]ChemMedChem,2011,vol. 6,p. 1390 - 1400
[3]Journal of labelled compounds and radiopharmaceuticals,2019,vol. 62,p. 118 - 125

2
[ 1071511-17-5 ]
[ 5399-87-1 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine In propan-1-ol at 70℃; for 8h;	88 First step, hydroxyamine hydrochloride (619 mg) and NaOAc (1.47 g) were added to a solution of 1-(4-methoxyphenyl)-butanone (800 mg) in EtOH (80 ml). The reaction mixture was stirred at 60°C for 6 h. EtOH was removed under reduced pressure. H2O (40 ml) was added to the residue, and the resulting solution was extracted with EtOAc (3 × 40 ml). The EtOAc of the combined organic layer was removed by rotary evaporation under reduced pressure to yield 1-(4-methoxyphenyl)-butanone oxime (870 mg) as a pale yellowish solid. Second step, a mixture of 1-(4-methoxyphenyl)-butanone oxime (870 mg) and concentrated HCl (2.38 ml) in EtOH (50 ml) was subjected to hydrogenation at atmospheric pressure in the presence of 10% Pd/C (90 mg). The reaction solution was filtered and the filtrate was concentrated. The residue was suspended in EtOAc, and the suspension was filtered to yield 1-(4-methoxyphenyl)-butylamine hydrochloride (965 mg) as a white solid. Third step, a mixture of 1-(4-methoxyphenyl)-butylamine (453 mg, the hydrochloride), 6-chloropurine riboside (200 mg) and triethylamine (3 ml) in PrOH (60ml) was heated to 70°C and reacted for 8 h. After evaporation of the reaction mixture, the residue was separated by column chromatography over silica gel and eluted with CHCl3-CH3OH (20 : 1) to yield N6-[(+/-)-1-(4-methoxyphenyl)-butyl]-adenosine(240 mg) as a white solid: positive ESIMS m/z 430 [M + H]+ and 352 [M + Na]+; 1H NMR (300 MHz, DMSO- d6): the adenosine moiety δ 8.37 (1H, s, H-2), 8.21 (1H, m, -NH), 8.17 (1H, brs, H-8), 5.89 (1H, d, J= 6.3 Hz, H-1'), 5.48 (2H, m, 2×-OH), 5.22 (1H, d, J= 4.8 Hz, -OH), 4.61 (1H, m, H-2'), 4.16 (1H, m, H-3'), 3.98 (1H, m, H-4'), 3.66 (1H, m, H-5'a), 3.56 (1H,, m, H-5'b); the (+/-)-1-(4-methoxyphenyl)-butyl moiety δ 7.36 (2H, d, J = 8.4 Hz, C-2", C-6"), 6.83 (2H, d, J = 8.4 Hz, C-3", C-5"), 5.32 (1H, m, H-7"), 3.76 (3H, s, -OH3), 1.91 (1H, m, H-8"a), 1.72 (1H, m, H-8"b), 1.24 (2H, m, H-9"), 0.86 (3H, t, J = 7.5 Hz, H-10"); 13C NMR (75 MHz, DMSO-d6): the adenosine moiety δ 154.3 (s, C-6), 152.4 (d, C-2), 148.5 (s, C-4), 140.0 (d, C-8), 119.8 (s, C-5), 88.2 (d, C-1'), 86.1 (d, C-4'), 73.6 (d, C-2'), 70.8 (d, C-3'), 61.8 (t, C-5'); the (+/-)-1-(4-methoxyphenyl)-butyl moiety δ 158.1 (s, C-4"), 136.3 (s, C-1"), 127.9 (d, C-2", C-6"), 113.7 (d, C-3", C-5"), 55.1 (q, -OCH3), 52.6 (d, C-7"), 38.2 (t, C-8"), 19.6 (t, C-9"), 13.7 (q, C-10").
240 mg	With triethylamine In propan-1-ol at 70℃; for 8h;	88 Preparation of N6-[(+/-)-1-(4-methoxyphenyl)-butyl]-adenosine Third step, a mixture of 1-(4-methoxyphenyl)-butylamine (453 mg, the hydrochloride), 6-chloropurine riboside (200 mg) and triethylamine (3 ml) in PrOH (60 ml) was heated to 70° C. and reacted for 8 h. After evaporation of the reaction mixture, the residue was separated by column chromatography over silica gel and eluted with CHCl3-CH3OH (20:1) to yield N6-[(+/-)-1-(4-methoxyphenyl)-butyl]-adenosine (240 mg) as a white solid: positive ESIMS m/z 430 [M+H]+ and 352 [M+Na]+; 1H NMR (300 MHz, DMSO-d6): the adenosine moiety δ 8.37 (1H, s, H-2), 8.21 (1H, m, -NH), 8.17 (1H, brs, H-8), 5.89 (1H, d, J=6.3 Hz, H-1'), 5.48 (2H, m, 2*-OH), 5.22 (1H, d, J=4.8 Hz, -OH), 4.61 (1H, m, H-2'), 4.16 (1H, m, H-3'), 3.98 (1H, m, H-4'), 3.66 (1H, m, H-5'a), 3.56 (1H, m, H-5'b); the (+-)-1-(4-methoxyphenyl)-butyl moiety δ 7.36 (2H, d, J=8.4 Hz, C-2", C-6"), 6.83 (2H, d, J=8.4 Hz, C-3", C-5"), 5.32 (1H, m, H-7"), 3.76 (3H, s, -OH3), 1.91 (1H, m, H-8"a), 1.72 (1H, m, H-8"b), 1.24 (2H, m, H-9"), 0.86 (3H, t, J=7.5 Hz, H-10"); 13C NMR (75 MHz, DMSO-d6): the adenosine moiety δ 154.3 (s, C-6), 152.4 (d, C-2), 148.5 (s, C-4), 140.0 (d, C-8), 119.8 (s, C-5), 88.2 (d, C-1'), 86.1 (d, C-4'), 73.6 (d, C-2'), 70.8 (d, C-3'), 61.8 (t, C-5'); the (+-)-1-(4-methoxyphenyl)-butyl moiety δ 158.1 (s, C-4"), 136.3 (s, C-1"), 127.9 (d, C-2", C-6"), 113.7 (d, C-3", C-5"), 55.1 (q, -OCH3), 52.6 (d, C-7"), 38.2 (t, C-8"), 19.6 (t, C-9"), 13.7 (q, C-10").
240 mg	With triethylamine In propan-1-ol at 70℃; for 8h;	88.3 Third step 1-(4-methoxyphenyl)-butylamine hydrochloride (453 mg) was dissolved in n-propyl alcohol (60 mL), 6-chloropurine nucleoside (200 mg)And triethylamine (3 ml) were added and heated to 70 ° C. to react for 8 h. The solvent was recovered in the reaction solution, chromatographed through a silica gel column, and eluted with chloroform-methanol (20: 1) to give white solid N6-[1-(4-methoxyphenyl)-butyl]-adenosine (240 mg)

Reference： [1]Current Patent Assignee: CHINESE ACADEMY OF MEDICAL SCIENCES - EP2511283, 2012, A1 Location in patent: Page/Page column 87
[2]Current Patent Assignee: CHINESE ACADEMY OF MEDICAL SCIENCES - US2013/45942, 2013, A1 Location in patent: Paragraph 0353; 356
[3]Current Patent Assignee: CHINESE ACADEMY OF MEDICAL SCIENCES - JP2015/172077, 2015, A Location in patent: Paragraph 0180

3
[ 1135288-77-5 ]
[ 5399-87-1 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine In propan-1-ol at 70℃; for 8h;	73 Preparation of N6-[(+/-)-1-(4-hydroxyphenyl)-propyl]-adenosine Third step, a mixture of 1-(4-hydroxyphenyl)-propylamine (392 mg, the hydrochloride), 6-chloropurine riboside (200 mg) and triethylamine (3 ml) in PrOH (60 ml) was heated to 70° C. and reacted for 8 h. After evaporation of the reaction mixture, the residue was separated by column chromatography over silica gel and eluted with CHCl3-CH3OH (20:1) to yield N6-[(+-)-1-(4-hydroxyphenyl)-propyl]-adenosine (225 mg) as a white solid: positive ESIMS m/z 402 [M+H]+ and 424 [M+Na]+; negative ESIMS m/z 400 [M-H]- 436 [M+Cl]-; 1H NMR (300 MHz, DMSO-d6): the adenosine moiety δ 8.34 (1H, s, H-2), 8.14 (2H, s, H-8, -NH), 5.85 (1H, d, J=5.7 Hz, H-1'), 5.40 (1H, m, -OH), 5.15 (2H, m, 2*-OH), 4.58 (1H, m, H-2'), 4.12 (1H, m, H-3'), 3.93 (1H, m, H-4'), 3.67 (1H, m, H-5'a), 3.56 (1H, m, H-5'b); the (+-)-1-(4-hydroxyphenyl)-propyl moiety δ 9.19 (1H, s, -OH), 7.23 (1H, d, J=8.1 Hz, H-2", H-6"), 6.65 (1H, d, J=8.1 Hz, H-3", H-5"), 5.40 (1H, m, H-7"), 1.90 (1H, m, H-8"a), 1.78 (1H, m, H-8"b), 0.85 (3H, t, J=6.6 Hz, H-9"); 13C NMR (75 MHz, DMSO-d6): the adenosine moiety δ 154.3 (s, C-6), 152.4 (d, C-2), 148.5 (s, C-4), 139.8 (d, C-8), 119.8 (s, C-5), 88.2 (d, C-1'), 86.0 (d, C-4'), 73.6 (d, C-2'), 70.8 (d, C-3'), 61.8 (t, C-5'); the (+-)-1-(4-hydroxyphenyl)-propyl moiety δ 156.1 (s, C-4"), 134.4 (s, C-1"), 127.9 (d, C-2", C-6"), 115.0 (d, C-3", C-5"), 54.7 (d, C-7"), 29.1 (t, C-8"), 11.5 (q, C-9").
225 mg	With triethylamine In propan-1-ol at 70℃; for 8h;	73.3 Third step 1-(4-hydroxycyclohexylphenyl ketone)propylamine hydrochloride (392 mg) was dissolved in normal propyl alcohol (60 mL), 6-chloropurine nucleoside (200 mg) and triethylamine (3 ml) Heat it to 70 ° C and let it react for 8 h. The solvent was recovered with the reaction solution, chromatographed through a silica gel column, and eluted with chloroform-methanol (20: 1) to give a white solid N6-[1-(4-hydroxycyclohexylphenyl ketone)propyl]adenosine (225 mg) was obtained

Reference： [1]Current Patent Assignee: CHINESE ACADEMY OF MEDICAL SCIENCES - US2013/45942, 2013, A1 Location in patent: Paragraph 0307; 0310
[2]Current Patent Assignee: CHINESE ACADEMY OF MEDICAL SCIENCES - JP2015/172077, 2015, A Location in patent: Paragraph 0165

4
[ 345-78-8 ]
[ 5399-87-1 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
350 mg	With trimethylamine In ethanol for 6h; Reflux;	136 Preparation of N6-methyl-N6-[2-(1R,2R)-(1-hydroxy-1-phenyl)-propyl]-adenosine A mixture of pseudoephedrine (847 mg, the hydrochloride), 6-chloropurine riboside (300 mg) and trimethylamine (4 ml) in EtOH (50 ml) was refluxed for 6 h. After evaporation of the reaction mixture, the residue was separated by column chromatography over Sephadex LH-20 gel and eluted with EtOH to yield N6-methyl-N6-[2-(1R,2R)-(1-hydroxy-1-phenyl)-propyl]-adenosine (350 mg) as a white solid: positive ESIMS ink 416 [M+H]+ and 438 [M+Na]+; 1H NMR (300 MHz, DMSO-d6): the adenosine moiety δ 8.39 (1H, s, H-2), 8.21 (1H, s, H-8), 5.93 (1H, d, J=6.0 Hz, H-1'), 5.43 (3H, m, 3*-OH), 4.61 (1H, m, H-2'), 4.16 (1H, m, H-3'), 3.98 (1H, m, H-4'), 3.68 (1H, m, H-5'a), 3.57 (1H, m, H-5'6); the 2-(1R,2R)-(1-hydroxy-1-phenyl)-propyl moiety δ 7.44 (2H, d, J=6.6 Hz, H-2", H-6"), 7.34 (2H, t, J=6.6 Hz, H-3", H-5"), 7.25 (1H, t, J=6.6 Hz, H-4"), 6.26 (1H, brs, -OH), 5.44 (1H, m, H-7"), 4.67 (1H, m, H-8"), 3.15 (3H, brs, -CH3), 0.98 (3H, d, J=6.3 Hz, H-9"); 13C NMR (75 MHz, DMSO-d6): the adenosine moiety δ 155.2 (s, C-6), 151.6 (d, C-2), 149.7 (s, C-4), 138.1 (d, C-8), 120.0 (s, C-5), 87.8 (d, C-1'), 85.8 (d, C-4'), 73.5 (d, C-2'), 70.6 (d, C-3'), 61.7 (t, C-5'); the 2-(1R,2R)-(1-hydroxy-1-phenyl)-propyl moiety δ 143.8 (s, C-1"), 128.1 (d, C-2", C-6"), 127.3 (d, C-3", C-5"), 127.2 (d, C-4"), 74.2 (d, C-7"), 57.2 (d, C-8"), 28.3 (q, -CH3), 14.9 (q, C-9").

Reference： [1]Current Patent Assignee: CHINESE ACADEMY OF MEDICAL SCIENCES - US2013/45942, 2013, A1 Location in patent: Paragraph 0466; 0467

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H200	Unstable explosive
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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. 5399-87-1 ] {[proInfo.proName]}

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[ 5399-87-1 ] Synthesis Path-Downstream 1~4

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