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

C17H18ClN5O3S — CID 59356312

IUPAC(2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol
SMILESCOc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1SCC(O)[C@@H]1O
InChIInChI=1S/C17H18ClN5O3S/c1-26-11-5-3-2-4-9(11)6-19-14-12-15(22-17(18)21-14)23(8-20-12)16-13(25)10(24)7-27-16/h2-5,8,10,13,16,24-25H,6-7H2,1H3,(H,19,21,22)/t10?,13-,16+/m0/s1
InChIKeyIXGMDIBYUXOUSR-ALWGXXCGSA-N
MW407.88 g/mol
LogP2.07
Rot. Bonds5

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

(2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol (PubChem CID 59356312) has the molecular formula C17H18ClN5O3S and a molecular weight of 407.88 g/mol. Its IUPAC name is (2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol
PubChem CID59356312
Molecular FormulaC17H18ClN5O3S
Molecular Weight407.88 g/mol
Exact Mass407.08
IUPAC Name(2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol
SMILESCOc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1SCC(O)[C@@H]1O
InChIInChI=1S/C17H18ClN5O3S/c1-26-11-5-3-2-4-9(11)6-19-14-12-15(22-17(18)21-14)23(8-20-12)16-13(25)10(24)7-27-16/h2-5,8,10,13,16,24-25H,6-7H2,1H3,(H,19,21,22)/t10?,13-,16+/m0/s1
InChIKeyIXGMDIBYUXOUSR-ALWGXXCGSA-N
XLogP2.07
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 59356332
(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
(2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10001156
(2S,3S,4R,5R)-5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxythiolane-2-carboxamide
CID 11663152
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 10252303
(1R,2R,3S,5S)-5-[2-chloro-6-[[2-(2-fluoroethoxy)phenyl]methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 121494157
methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate
CID 164764068
(4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 146364882
(1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 44632794
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399345

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
The IUPAC name of (2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol (CID 59356312) is (2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol.
What is the SMILES notation for (2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
The canonical SMILES for (2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol is COc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1SCC(O)[C@@H]1O.
What is the InChIKey of (2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
The InChIKey is IXGMDIBYUXOUSR-ALWGXXCGSA-N. The full InChI is InChI=1S/C17H18ClN5O3S/c1-26-11-5-3-2-4-9(11)6-19-14-12-15(22-17(18)21-14)23(8-20-12)16-13(25)10(24)7-27-16/h2-5,8,10,13,16,24-25H,6-7H2,1H3,(H,19,21,22)/t10?,13-,16+/m0/s1.
What are the key properties of (2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
(2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol has a molecular weight of 407.88 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol is sourced from PubChem (CID 59356312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).