(2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol

C16H15Cl2N5O2S — CID 59356332

IUPAC(2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
SMILESOC1CS[C@@H](n2cnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H]1O
InChIInChI=1S/C16H15Cl2N5O2S/c17-9-4-2-1-3-8(9)5-19-13-11-14(22-16(18)21-13)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10?,12-,15+/m0/s1
InChIKeyXUIYCLQDMOOVSQ-PMPKIWSKSA-N
MW412.30 g/mol
LogP2.71
Rot. Bonds4

About (2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol

(2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol (PubChem CID 59356332) has the molecular formula C16H15Cl2N5O2S and a molecular weight of 412.30 g/mol. Its IUPAC name is (2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
PubChem CID59356332
Molecular FormulaC16H15Cl2N5O2S
Molecular Weight412.30 g/mol
Exact Mass411.03
IUPAC Name(2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
SMILESOC1CS[C@@H](n2cnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H]1O
InChIInChI=1S/C16H15Cl2N5O2S/c17-9-4-2-1-3-8(9)5-19-13-11-14(22-16(18)21-13)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10?,12-,15+/m0/s1
InChIKeyXUIYCLQDMOOVSQ-PMPKIWSKSA-N
XLogP2.71
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 59356312
(2R,3S,4R)-2-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 174006318
(2R,3R,4S)-2-[2-chloro-6-[(6-fluoro-2-pyridinyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 170765496
3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
CID 25002986
(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 88959674
(4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 146364882
(2S,3S,4R,5R)-5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxythiolane-2-carboxamide
CID 11663152
(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 10301919
N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 87333330
(2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol
CID 170736205
5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56674033
(2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol
CID 170736211

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
The IUPAC name of (2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol (CID 59356332) is (2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol.
What is the SMILES notation for (2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
The canonical SMILES for (2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol is OC1CS[C@@H](n2cnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H]1O.
What is the InChIKey of (2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
The InChIKey is XUIYCLQDMOOVSQ-PMPKIWSKSA-N. The full InChI is InChI=1S/C16H15Cl2N5O2S/c17-9-4-2-1-3-8(9)5-19-13-11-14(22-16(18)21-13)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10?,12-,15+/m0/s1.
What are the key properties of (2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
(2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol has a molecular weight of 412.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol is sourced from PubChem (CID 59356332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).