2-(((3aR,4S,6R,6aS)-6-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol

C₁₇H₂₇ClN₄O₄SCAS 376608-74-1418.94 g/mol

Open in Covalent MOL file

Acetal Alcohol Aryl halide Ether Primary amine Sulfide

Properties

Molecular formula: C₁₇H₂₇ClN₄O₄S
Molar mass: 418.94 g/mol
Exact mass: 418.1442 Da
logP: 1.72Crippen estimate
Polar surface area: 115.0 Å²
H-bond donors / acceptors: 3 / 8
Rotatable bonds: 7
Stereocentres: R, S, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

376608-74-1

SMILES

CCCSc1nc(Cl)c(N)c(=N[C@@H]2C[C@H](OCCO)[C@H]3OC(C)(C)O[C@H]32)[nH]1

InChIKey

LODREYVWDWCAOB-RSLMWUCJSA-N

InChI

InChI=1S/C17H27ClN4O4S/c1-4-7-27-16-21-14(18)11(19)15(22-16)20-9-8-10(24-6-5-23)13-12(9)25-17(2,3)26-13/h9-10,12-13,23H,4-8,19H2,1-3H3,(H,20,21,22)/t9-,10+,12+,13-/m1/s1

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Names and synonyms

2 names

2-[[(3Ar,4S,6R,6as)-6-[[5-amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]oxy]ethanol
Ethanol, 2-[[(3aR,4S,6R,6aS)-6-[[5-amino-6-chloro-2-(propylthio)-4-pyrimidinyl]amino]tetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-yl]oxy]-

Work with 2-(((3aR,4S,6R,6aS)-6-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-[[(3As,4R,6S,6ar)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-[1,2,3]triazolo[4,5-D]pyrimidin-3-yl]-2,2-dimethyl-tetrahydro-3ah-cyclopenta[D][1,3]dioxol-6-yl]oxy]ethanol274693-26-436 % similar 2-((3Ar,4S,6R,6as)-6-amino-2,2-dimethyltetrahydro-3ah-cyclopenta[D][1,3]dioxol-4-yloxy)ethanol L-tataric acid376608-65-033 % similar 4,6-Dichloro-2-(propylthio)pyrimidin-5-amine145783-15-933 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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