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

C18H17N5O4 — CID 135467773

IUPAC2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one
SMILESNc1nc2c(nc(C#Cc3ccccc3)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C18H17N5O4/c19-18-21-16-15(17(26)22-18)20-13(7-6-10-4-2-1-3-5-10)23(16)14-8-11(25)12(9-24)27-14/h1-5,11-12,14,24-25H,8-9H2,(H3,19,21,22,26)/t11-,12+,14+/m0/s1
InChIKeyLHLVGXXJQIMLLZ-OUCADQQQSA-N
MW367.37 g/mol
LogP-0.26
Rot. Bonds2

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

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one (PubChem CID 135467773) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one
PubChem CID135467773
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one
SMILESNc1nc2c(nc(C#Cc3ccccc3)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C18H17N5O4/c19-18-21-16-15(17(26)22-18)20-13(7-6-10-4-2-1-3-5-10)23(16)14-8-11(25)12(9-24)27-14/h1-5,11-12,14,24-25H,8-9H2,(H3,19,21,22,26)/t11-,12+,14+/m0/s1
InChIKeyLHLVGXXJQIMLLZ-OUCADQQQSA-N
XLogP-0.26
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one (CID 135467773) is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one is Nc1nc2c(nc(C#Cc3ccccc3)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one?
The InChIKey is LHLVGXXJQIMLLZ-OUCADQQQSA-N. The full InChI is InChI=1S/C18H17N5O4/c19-18-21-16-15(17(26)22-18)20-13(7-6-10-4-2-1-3-5-10)23(16)14-8-11(25)12(9-24)27-14/h1-5,11-12,14,24-25H,8-9H2,(H3,19,21,22,26)/t11-,12+,14+/m0/s1.
What are the key properties of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one?
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one has a molecular weight of 367.37 g/mol, XLogP of -0.26, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one is sourced from PubChem (CID 135467773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).