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

C16H15Cl2N5O2S — CID 16735280

IUPAC(2R,3R,4S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3ccccc3Cl)nc(Cl)nc21
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-/m1/s1
InChIKeyXUIYCLQDMOOVSQ-IXPVHAAZSA-N
MW412.30 g/mol
LogP2.71
Rot. Bonds4

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

(2R,3R,4S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol (PubChem CID 16735280) has the molecular formula C16H15Cl2N5O2S and a molecular weight of 412.30 g/mol. Its IUPAC name is (2R,3R,4S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
PubChem CID16735280
Molecular FormulaC16H15Cl2N5O2S
Molecular Weight412.30 g/mol
Exact Mass411.03
IUPAC Name(2R,3R,4S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3ccccc3Cl)nc(Cl)nc21
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-/m1/s1
InChIKeyXUIYCLQDMOOVSQ-IXPVHAAZSA-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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol (CID 16735280) is (2R,3R,4S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol is O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3ccccc3Cl)nc(Cl)nc21.
What is the InChIKey of (2R,3R,4S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
The InChIKey is XUIYCLQDMOOVSQ-IXPVHAAZSA-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-/m1/s1.
What are the key properties of (2R,3R,4S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol?
(2R,3R,4S)-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,3R,4S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol is sourced from PubChem (CID 16735280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).