[ CAS No. 2140-11-6 ] {[proInfo.proName]}

Name: 2140-11-6|9-((3aR,4R,6R,6aR)-6-(Hydroxymethyl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-ol|97%
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SKU: A180195
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2D 3D

Structure of 2140-11-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2140-11-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2140-11-6 ]

SDS Specification

Alternatived Products of [ 2140-11-6 ]

Product Details of [ 2140-11-6 ]

CAS No. :	2140-11-6	MDL No. :	MFCD00038002
Formula :	C₁₃H₁₆N₄O₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	308.29	Pubchem ID :	-
Synonyms :		Chemical Name :	9-((3aR,4R,6R,6aR)-6-(Hydroxymethyl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-ol

Calculated chemistry of [ 2140-11-6 ]

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.62
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.48
TPSA :	111.75 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) :	-8.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	-0.57
Log Po/w (WLOGP) :	-0.38
Log Po/w (MLOGP) :	-1.07
Log Po/w (SILICOS-IT) :	-0.79
Consensus Log Po/w :	-0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	8.43 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	15.2 mg/ml ; 0.0494 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	29.1 mg/ml ; 0.0944 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.3

Safety of [ 2140-11-6 ]

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 [ 2140-11-6 ]

* 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 [ 2140-11-6 ]
Downstream synthetic route of [ 2140-11-6 ]

[ 2140-11-6 ] Synthesis Path-Upstream 1~6

1
[ 2140-11-6 ]
[ 39824-26-5 ]

Reference： [1] Journal of Organic Chemistry, 2008, vol. 73, # 6, p. 2416 - 2419

2
[ 58-63-9 ]
[ 77-76-9 ]
[ 2140-11-6 ]

Yield	Reaction Conditions	Operation in experiment
80%	With toluene-4-sulfonic acid In N,N-dimethyl-formamide for 24 h; Inert atmosphere	To a solution of Inosine (0.998 g, 3.72 mmoli) in DMF (30 ml) were added 2,2-Dimethxypropane(1.8 mL, 14.59 mmoli) and p-Toluensulfonic acid monohydrate (0.038g, 0.372 mmoli). The reaction mixture was stirred under Ar for 24 h. After the evaporation of DMF, the reaction was basified with a solution of NH₃ 3percent and the evaporated to dryness. The residue obtained was purified by chromatography over silica gel (eluent: CH₂Cl₂/MeOH 95/5 v/v) to afford desiderated compound 22 as white foam (yield 80percent). ¹H-NMR (200MHz, DMSO-d₆) d: 1.34,1.50 (6H, s, (CH₃)₂C), 3.6 (2H, t, CH₂-5'), 4.37 (1H, m, H-4'), 4.94 (1H, m, H-3'), 5.18 (1H, t, OH 5'), 5.37 (1H, dd, J=3.7, H-2',), 6.12 (1H, d, J=2.4, H-1'), 8.05 (1H, s, H-2), 8.32 (1H, s, H-8), 12.44 (1H, br s, NH-3). ESI MS: m/z 309.1 Da [M+H]⁺, C₁₃H₁₆N₄O₅ Mol. Wt. 308.29.

Reference： [1] European Journal of Medicinal Chemistry, 2012, vol. 54, p. 202 - 209
[2] Journal of Medicinal Chemistry, 2018, vol. 61, # 5, p. 2087 - 2103
[3] Journal of Medicinal Chemistry, 2008, vol. 51, # 17, p. 5349 - 5370
[4] Heterocycles, 2013, vol. 87, # 11, p. 2369 - 2384
[5] Chinese Chemical Letters, 2011, vol. 22, # 12, p. 1439 - 1442
[6] Journal of Medicinal Chemistry, 2007, vol. 50, # 4, p. 782 - 793

3
[ 58-63-9 ]
[ 67-64-1 ]
[ 2140-11-6 ]

Reference： [1] Tetrahedron, 2009, vol. 65, # 27, p. 5228 - 5239
[2] Nucleosides, Nucleotides and Nucleic Acids, 2005, vol. 24, # 5-7, p. 881 - 885
[3] Chinese Chemical Letters, 2014, vol. 25, # 12, p. 1583 - 1585

4
[ 58-63-9 ]
[ 149-73-5 ]
[ 2140-11-6 ]

Reference： [1] Tetrahedron Letters, 2010, vol. 51, # 49, p. 6463 - 6465

5
[ 15888-39-8 ]
[ 2140-11-6 ]

Reference： [1] Journal of the Brazilian Chemical Society, 2010, vol. 21, # 5, p. 859 - 866

6
[ 362-75-4 ]
[ 2140-11-6 ]

Reference： [1] Nucleosides, Nucleotides and Nucleic Acids, 2007, vol. 26, # 1, p. 121 - 127

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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
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[ CAS No. 2140-11-6 ] {[proInfo.proName]}

Quality Control of [ 2140-11-6 ]

Related Doc. of [ 2140-11-6 ]

Product Details of [ 2140-11-6 ]

Calculated chemistry of [ 2140-11-6 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 2140-11-6 ]

Application In Synthesis of [ 2140-11-6 ]

[ 2140-11-6 ] Synthesis Path-Upstream 1~6

[ 2140-11-6 ] Synthesis Path-Downstream 1~88

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