3-(6-amino-8-oxo-3,6,7,9-tetrahydropurin-2-yl)benzimidazole-5-carbonitrile

C13H10N8O — CID 90824319

IUPAC3-(6-amino-8-oxo-3,6,7,9-tetrahydropurin-2-yl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(C3=NC(N)c4[nH]c(=O)[nH]c4N3)c2c1
InChIInChI=1S/C13H10N8O/c14-4-6-1-2-7-8(3-6)21(5-16-7)12-18-10(15)9-11(19-12)20-13(22)17-9/h1-3,5,10H,15H2,(H,18,19)(H2,17,20,22)
InChIKeyWFBJNJBXLMBNKT-UHFFFAOYSA-N
MW294.28 g/mol
LogP0.21
Rot. Bonds

About 3-(6-amino-8-oxo-3,6,7,9-tetrahydropurin-2-yl)benzimidazole-5-carbonitrile

3-(6-amino-8-oxo-3,6,7,9-tetrahydropurin-2-yl)benzimidazole-5-carbonitrile (PubChem CID 90824319) has the molecular formula C13H10N8O and a molecular weight of 294.28 g/mol. Its IUPAC name is 3-(6-amino-8-oxo-3,6,7,9-tetrahydropurin-2-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(6-amino-8-oxo-3,6,7,9-tetrahydropurin-2-yl)benzimidazole-5-carbonitrile
PubChem CID90824319
Molecular FormulaC13H10N8O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name3-(6-amino-8-oxo-3,6,7,9-tetrahydropurin-2-yl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(C3=NC(N)c4[nH]c(=O)[nH]c4N3)c2c1
InChIInChI=1S/C13H10N8O/c14-4-6-1-2-7-8(3-6)21(5-16-7)12-18-10(15)9-11(19-12)20-13(22)17-9/h1-3,5,10H,15H2,(H,18,19)(H2,17,20,22)
InChIKeyWFBJNJBXLMBNKT-UHFFFAOYSA-N
XLogP0.21
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-(6-amino-8-oxo-3,6,7,9-tetrahydropurin-2-yl)benzimidazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-8-oxo-3,6,7,9-tetrahydropurin-2-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 3-(6-amino-8-oxo-3,6,7,9-tetrahydropurin-2-yl)benzimidazole-5-carbonitrile (CID 90824319) is 3-(6-amino-8-oxo-3,6,7,9-tetrahydropurin-2-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(6-amino-8-oxo-3,6,7,9-tetrahydropurin-2-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(6-amino-8-oxo-3,6,7,9-tetrahydropurin-2-yl)benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(C3=NC(N)c4[nH]c(=O)[nH]c4N3)c2c1.
What is the InChIKey of 3-(6-amino-8-oxo-3,6,7,9-tetrahydropurin-2-yl)benzimidazole-5-carbonitrile?
The InChIKey is WFBJNJBXLMBNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N8O/c14-4-6-1-2-7-8(3-6)21(5-16-7)12-18-10(15)9-11(19-12)20-13(22)17-9/h1-3,5,10H,15H2,(H,18,19)(H2,17,20,22).
What are the key properties of 3-(6-amino-8-oxo-3,6,7,9-tetrahydropurin-2-yl)benzimidazole-5-carbonitrile?
3-(6-amino-8-oxo-3,6,7,9-tetrahydropurin-2-yl)benzimidazole-5-carbonitrile has a molecular weight of 294.28 g/mol, XLogP of 0.21, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-8-oxo-3,6,7,9-tetrahydropurin-2-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 90824319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).