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

C15H14ClFN6O2S — CID 170765496

IUPAC(2R,3R,4S)-2-[2-chloro-6-[(6-fluoro-2-pyridinyl)methylamino]purin-9-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(F)n3)nc(Cl)nc21
InChIInChI=1S/C15H14ClFN6O2S/c16-15-21-12(18-4-7-2-1-3-9(17)20-7)10-13(22-15)23(6-19-10)14-11(25)8(24)5-26-14/h1-3,6,8,11,14,24-25H,4-5H2,(H,18,21,22)/t8-,11-,14-/m1/s1
InChIKeyUWGXHHHSTSFZFI-XPLICSAQSA-N
MW396.84 g/mol
LogP1.59
Rot. Bonds4

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

(2R,3R,4S)-2-[2-chloro-6-[(6-fluoro-2-pyridinyl)methylamino]purin-9-yl]thiolane-3,4-diol (PubChem CID 170765496) has the molecular formula C15H14ClFN6O2S and a molecular weight of 396.84 g/mol. Its IUPAC name is (2R,3R,4S)-2-[2-chloro-6-[(6-fluoro-2-pyridinyl)methylamino]purin-9-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[2-chloro-6-[(6-fluoro-2-pyridinyl)methylamino]purin-9-yl]thiolane-3,4-diol
PubChem CID170765496
Molecular FormulaC15H14ClFN6O2S
Molecular Weight396.84 g/mol
Exact Mass396.06
IUPAC Name(2R,3R,4S)-2-[2-chloro-6-[(6-fluoro-2-pyridinyl)methylamino]purin-9-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(F)n3)nc(Cl)nc21
InChIInChI=1S/C15H14ClFN6O2S/c16-15-21-12(18-4-7-2-1-3-9(17)20-7)10-13(22-15)23(6-19-10)14-11(25)8(24)5-26-14/h1-3,6,8,11,14,24-25H,4-5H2,(H,18,21,22)/t8-,11-,14-/m1/s1
InChIKeyUWGXHHHSTSFZFI-XPLICSAQSA-N
XLogP1.59
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R)-2-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 174006318
(2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 59356332
3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
CID 25002986
(2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 59356312
(2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol
CID 170736205
(4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 146364882
(2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol
CID 170736211
(4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 146365012
(2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol
CID 91593184
(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
5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methylthiolane-2-carboxamide
CID 53245158
[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325458

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[2-chloro-6-[(6-fluoro-2-pyridinyl)methylamino]purin-9-yl]thiolane-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-[2-chloro-6-[(6-fluoro-2-pyridinyl)methylamino]purin-9-yl]thiolane-3,4-diol (CID 170765496) is (2R,3R,4S)-2-[2-chloro-6-[(6-fluoro-2-pyridinyl)methylamino]purin-9-yl]thiolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-[2-chloro-6-[(6-fluoro-2-pyridinyl)methylamino]purin-9-yl]thiolane-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-[2-chloro-6-[(6-fluoro-2-pyridinyl)methylamino]purin-9-yl]thiolane-3,4-diol is O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(F)n3)nc(Cl)nc21.
What is the InChIKey of (2R,3R,4S)-2-[2-chloro-6-[(6-fluoro-2-pyridinyl)methylamino]purin-9-yl]thiolane-3,4-diol?
The InChIKey is UWGXHHHSTSFZFI-XPLICSAQSA-N. The full InChI is InChI=1S/C15H14ClFN6O2S/c16-15-21-12(18-4-7-2-1-3-9(17)20-7)10-13(22-15)23(6-19-10)14-11(25)8(24)5-26-14/h1-3,6,8,11,14,24-25H,4-5H2,(H,18,21,22)/t8-,11-,14-/m1/s1.
What are the key properties of (2R,3R,4S)-2-[2-chloro-6-[(6-fluoro-2-pyridinyl)methylamino]purin-9-yl]thiolane-3,4-diol?
(2R,3R,4S)-2-[2-chloro-6-[(6-fluoro-2-pyridinyl)methylamino]purin-9-yl]thiolane-3,4-diol has a molecular weight of 396.84 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[2-chloro-6-[(6-fluoro-2-pyridinyl)methylamino]purin-9-yl]thiolane-3,4-diol is sourced from PubChem (CID 170765496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).