[(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate

C16H13ClN4O3S — CID 11326379

IUPAC[(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)CS1)c1ccccc1
InChIInChI=1S/C16H13ClN4O3S/c17-14-13-15(19-8-18-14)21(9-20-13)11-7-25-12(24-11)6-23-16(22)10-4-2-1-3-5-10/h1-5,8-9,11-12H,6-7H2/t11-,12+/m1/s1
InChIKeyWSVWQLBJZNMCHA-NEPJUHHUSA-N
MW376.83 g/mol
LogP2.92
Rot. Bonds4

About [(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate

[(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate (PubChem CID 11326379) has the molecular formula C16H13ClN4O3S and a molecular weight of 376.83 g/mol. Its IUPAC name is [(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate
PubChem CID11326379
Molecular FormulaC16H13ClN4O3S
Molecular Weight376.83 g/mol
Exact Mass376.04
IUPAC Name[(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)CS1)c1ccccc1
InChIInChI=1S/C16H13ClN4O3S/c17-14-13-15(19-8-18-14)21(9-20-13)11-7-25-12(24-11)6-23-16(22)10-4-2-1-3-5-10/h1-5,8-9,11-12H,6-7H2/t11-,12+/m1/s1
InChIKeyWSVWQLBJZNMCHA-NEPJUHHUSA-N
XLogP2.92
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.83
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate
CID 102039381
ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate
CID 22857236
[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59149389
[(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate
CID 88525117
[(2S,4R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10068086
[(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10022365
[(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 71130637
[(2S,3S,5R)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
CID 155737427
[(2S,3S,5R,6S)-6,7-diacetyloxy-5-(6-chloropurin-9-yl)-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
CID 167641362
[(2R,3S,4R)-4-azido-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 90448694
[5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate
CID 11222561

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate (CID 11326379) is [(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)CS1)c1ccccc1.
What is the InChIKey of [(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate?
The InChIKey is WSVWQLBJZNMCHA-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H13ClN4O3S/c17-14-13-15(19-8-18-14)21(9-20-13)11-7-25-12(24-11)6-23-16(22)10-4-2-1-3-5-10/h1-5,8-9,11-12H,6-7H2/t11-,12+/m1/s1.
What are the key properties of [(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate?
[(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate has a molecular weight of 376.83 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate is sourced from PubChem (CID 11326379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).