6-oxo-1,7-dihydropurine-8-carbonitrile

C6H3N5O — CID 135559145

IUPAC6-oxo-1,7-dihydropurine-8-carbonitrile
SMILESN#Cc1nc2nc[nH]c(=O)c2[nH]1
InChIInChI=1S/C6H3N5O/c7-1-3-10-4-5(11-3)8-2-9-6(4)12/h2H,(H2,8,9,10,11,12)
InChIKeyCTSXTGRMWIXNJV-UHFFFAOYSA-N
MW161.12 g/mol
LogP-0.48
Rot. Bonds

About 6-oxo-1,7-dihydropurine-8-carbonitrile

6-oxo-1,7-dihydropurine-8-carbonitrile (PubChem CID 135559145) has the molecular formula C6H3N5O and a molecular weight of 161.12 g/mol. Its IUPAC name is 6-oxo-1,7-dihydropurine-8-carbonitrile.

Molecular Properties

Compound Name6-oxo-1,7-dihydropurine-8-carbonitrile
PubChem CID135559145
Molecular FormulaC6H3N5O
Molecular Weight161.12 g/mol
Exact Mass161.03
IUPAC Name6-oxo-1,7-dihydropurine-8-carbonitrile
SMILESN#Cc1nc2nc[nH]c(=O)c2[nH]1
InChIInChI=1S/C6H3N5O/c7-1-3-10-4-5(11-3)8-2-9-6(4)12/h2H,(H2,8,9,10,11,12)
InChIKeyCTSXTGRMWIXNJV-UHFFFAOYSA-N
XLogP-0.48
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.12
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-oxo-1,7-dihydropurine-8-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(6-oxo-1,7-dihydropurin-8-yl) thiocyanate
CID 136951542
1,7-dihydropurin-6-one
CID 135546991
8-pyridin-4-yl-1,7-dihydropurin-6-one
CID 135672354
3,5-dihydropteridine-4,6-dione
CID 135755313
azane;1,7-dihydropurin-6-one
CID 158320966
6-oxo-1,7-dihydropurine-8-sulfonamide
CID 135422177
4-oxo-3H-pyrido[2,3-d]pyrimidine-2-carbonitrile
CID 137211979
8-(dimethylaminodiazenyl)-1,7-dihydropurin-6-one
CID 137241497
2-amino-1,7-dihydropurin-6-one;copper;dihydrate
CID 139263394
bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide
CID 135724792
2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one
CID 137190272
2-chloro-1,7-dihydropurin-6-one
CID 135421792

Frequently Asked Questions

What is the IUPAC name of 6-oxo-1,7-dihydropurine-8-carbonitrile?
The IUPAC name of 6-oxo-1,7-dihydropurine-8-carbonitrile (CID 135559145) is 6-oxo-1,7-dihydropurine-8-carbonitrile.
What is the SMILES notation for 6-oxo-1,7-dihydropurine-8-carbonitrile?
The canonical SMILES for 6-oxo-1,7-dihydropurine-8-carbonitrile is N#Cc1nc2nc[nH]c(=O)c2[nH]1.
What is the InChIKey of 6-oxo-1,7-dihydropurine-8-carbonitrile?
The InChIKey is CTSXTGRMWIXNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N5O/c7-1-3-10-4-5(11-3)8-2-9-6(4)12/h2H,(H2,8,9,10,11,12).
What are the key properties of 6-oxo-1,7-dihydropurine-8-carbonitrile?
6-oxo-1,7-dihydropurine-8-carbonitrile has a molecular weight of 161.12 g/mol, XLogP of -0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1,7-dihydropurine-8-carbonitrile is sourced from PubChem (CID 135559145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).