2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one

C16H17N5O5 — CID 135743993

IUPAC2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one
SMILESNc1nc2c(nc(-c3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H17N5O5/c17-16-19-13-9(14(25)20-16)18-12(7-4-2-1-3-5-7)21(13)15-11(24)10(23)8(6-22)26-15/h1-5,8,10-11,15,22-24H,6H2,(H3,17,19,20,25)/t8-,10-,11-,15-/m1/s1
InChIKeyFWLOQXDDYNQZAV-ORXWAGORSA-N
MW359.34 g/mol
LogP-1.02
Rot. Bonds3

About 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one (PubChem CID 135743993) has the molecular formula C16H17N5O5 and a molecular weight of 359.34 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one
PubChem CID135743993
Molecular FormulaC16H17N5O5
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one
SMILESNc1nc2c(nc(-c3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H17N5O5/c17-16-19-13-9(14(25)20-16)18-12(7-4-2-1-3-5-7)21(13)15-11(24)10(23)8(6-22)26-15/h1-5,8,10-11,15,22-24H,6H2,(H3,17,19,20,25)/t8-,10-,11-,15-/m1/s1
InChIKeyFWLOQXDDYNQZAV-ORXWAGORSA-N
XLogP-1.02
TPSA159.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 5-1.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one (CID 135743993) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one is Nc1nc2c(nc(-c3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one?
The InChIKey is FWLOQXDDYNQZAV-ORXWAGORSA-N. The full InChI is InChI=1S/C16H17N5O5/c17-16-19-13-9(14(25)20-16)18-12(7-4-2-1-3-5-7)21(13)15-11(24)10(23)8(6-22)26-15/h1-5,8,10-11,15,22-24H,6H2,(H3,17,19,20,25)/t8-,10-,11-,15-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one?
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one has a molecular weight of 359.34 g/mol, XLogP of -1.02, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one is sourced from PubChem (CID 135743993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).