2-amino-9-phenyl-1H-purin-6-one

C11H9N5O — CID 135415592

IUPAC2-amino-9-phenyl-1H-purin-6-one
SMILESNc1nc2c(ncn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C11H9N5O/c12-11-14-9-8(10(17)15-11)13-6-16(9)7-4-2-1-3-5-7/h1-6H,(H3,12,14,15,17)
InChIKeyXOVSLVYAFGLDMS-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.69
Rot. Bonds1

About 2-amino-9-phenyl-1H-purin-6-one

2-amino-9-phenyl-1H-purin-6-one (PubChem CID 135415592) has the molecular formula C11H9N5O and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-amino-9-phenyl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-phenyl-1H-purin-6-one
PubChem CID135415592
Molecular FormulaC11H9N5O
Molecular Weight227.23 g/mol
Exact Mass227.08
IUPAC Name2-amino-9-phenyl-1H-purin-6-one
SMILESNc1nc2c(ncn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C11H9N5O/c12-11-14-9-8(10(17)15-11)13-6-16(9)7-4-2-1-3-5-7/h1-6H,(H3,12,14,15,17)
InChIKeyXOVSLVYAFGLDMS-UHFFFAOYSA-N
XLogP0.69
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-phenyl-1H-purin-6-one?
The IUPAC name of 2-amino-9-phenyl-1H-purin-6-one (CID 135415592) is 2-amino-9-phenyl-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-phenyl-1H-purin-6-one?
The canonical SMILES for 2-amino-9-phenyl-1H-purin-6-one is Nc1nc2c(ncn2-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-phenyl-1H-purin-6-one?
The InChIKey is XOVSLVYAFGLDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O/c12-11-14-9-8(10(17)15-11)13-6-16(9)7-4-2-1-3-5-7/h1-6H,(H3,12,14,15,17).
What are the key properties of 2-amino-9-phenyl-1H-purin-6-one?
2-amino-9-phenyl-1H-purin-6-one has a molecular weight of 227.23 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-phenyl-1H-purin-6-one is sourced from PubChem (CID 135415592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).