9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-methylphenyl)sulfanylamino]-1H-purin-6-one

C17H19N5O5S — CID 137169166

IUPAC9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-methylphenyl)sulfanylamino]-1H-purin-6-one
SMILESCc1ccc(SNc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]2)cc1
InChIInChI=1S/C17H19N5O5S/c1-8-2-4-9(5-3-8)28-21-17-19-14-11(15(26)20-17)18-7-22(14)16-13(25)12(24)10(6-23)27-16/h2-5,7,10,12-13,16,23-25H,6H2,1H3,(H2,19,20,21,26)/t10-,12-,13-,16-/m1/s1
InChIKeyGAVXBSHVPZVMHE-XNIJJKJLSA-N
MW405.44 g/mol
LogP0.16
Rot. Bonds5

About 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-methylphenyl)sulfanylamino]-1H-purin-6-one

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-methylphenyl)sulfanylamino]-1H-purin-6-one (PubChem CID 137169166) has the molecular formula C17H19N5O5S and a molecular weight of 405.44 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-methylphenyl)sulfanylamino]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-methylphenyl)sulfanylamino]-1H-purin-6-one
PubChem CID137169166
Molecular FormulaC17H19N5O5S
Molecular Weight405.44 g/mol
Exact Mass405.11
IUPAC Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-methylphenyl)sulfanylamino]-1H-purin-6-one
SMILESCc1ccc(SNc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]2)cc1
InChIInChI=1S/C17H19N5O5S/c1-8-2-4-9(5-3-8)28-21-17-19-14-11(15(26)20-17)18-7-22(14)16-13(25)12(24)10(6-23)27-16/h2-5,7,10,12-13,16,23-25H,6H2,1H3,(H2,19,20,21,26)/t10-,12-,13-,16-/m1/s1
InChIKeyGAVXBSHVPZVMHE-XNIJJKJLSA-N
XLogP0.16
TPSA145.52 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-methylphenyl)sulfanylamino]-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-methylphenyl)sulfanylamino]-1H-purin-6-one (CID 137169166) is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-methylphenyl)sulfanylamino]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-methylphenyl)sulfanylamino]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-methylphenyl)sulfanylamino]-1H-purin-6-one is Cc1ccc(SNc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]2)cc1.
What is the InChIKey of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-methylphenyl)sulfanylamino]-1H-purin-6-one?
The InChIKey is GAVXBSHVPZVMHE-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H19N5O5S/c1-8-2-4-9(5-3-8)28-21-17-19-14-11(15(26)20-17)18-7-22(14)16-13(25)12(24)10(6-23)27-16/h2-5,7,10,12-13,16,23-25H,6H2,1H3,(H2,19,20,21,26)/t10-,12-,13-,16-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-methylphenyl)sulfanylamino]-1H-purin-6-one?
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-methylphenyl)sulfanylamino]-1H-purin-6-one has a molecular weight of 405.44 g/mol, XLogP of 0.16, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-methylphenyl)sulfanylamino]-1H-purin-6-one is sourced from PubChem (CID 137169166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).