2,8-diamino-9-methyl-4,5-dihydro-1H-purin-6-one

C6H10N6O — CID 121486324

IUPAC2,8-diamino-9-methyl-4,5-dihydro-1H-purin-6-one
SMILESCN1C(N)=NC2C(=O)NC(N)=NC21
InChIInChI=1S/C6H10N6O/c1-12-3-2(9-6(12)8)4(13)11-5(7)10-3/h2-3H,1H3,(H2,8,9)(H3,7,10,11,13)
InChIKeyXRRRLKXLOOZJRE-UHFFFAOYSA-N
MW182.19 g/mol
LogP-2.61
Rot. Bonds

About 2,8-diamino-9-methyl-4,5-dihydro-1H-purin-6-one

2,8-diamino-9-methyl-4,5-dihydro-1H-purin-6-one (PubChem CID 121486324) has the molecular formula C6H10N6O and a molecular weight of 182.19 g/mol. Its IUPAC name is 2,8-diamino-9-methyl-4,5-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2,8-diamino-9-methyl-4,5-dihydro-1H-purin-6-one
PubChem CID121486324
Molecular FormulaC6H10N6O
Molecular Weight182.19 g/mol
Exact Mass182.09
IUPAC Name2,8-diamino-9-methyl-4,5-dihydro-1H-purin-6-one
SMILESCN1C(N)=NC2C(=O)NC(N)=NC21
InChIInChI=1S/C6H10N6O/c1-12-3-2(9-6(12)8)4(13)11-5(7)10-3/h2-3H,1H3,(H2,8,9)(H3,7,10,11,13)
InChIKeyXRRRLKXLOOZJRE-UHFFFAOYSA-N
XLogP-2.61
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.19
LogP ≤ 5-2.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,8-diamino-9-methyl-4,5-dihydro-1H-purin-6-one 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 2,8-diamino-9-methyl-4,5-dihydro-1H-purin-6-one?
The IUPAC name of 2,8-diamino-9-methyl-4,5-dihydro-1H-purin-6-one (CID 121486324) is 2,8-diamino-9-methyl-4,5-dihydro-1H-purin-6-one.
What is the SMILES notation for 2,8-diamino-9-methyl-4,5-dihydro-1H-purin-6-one?
The canonical SMILES for 2,8-diamino-9-methyl-4,5-dihydro-1H-purin-6-one is CN1C(N)=NC2C(=O)NC(N)=NC21.
What is the InChIKey of 2,8-diamino-9-methyl-4,5-dihydro-1H-purin-6-one?
The InChIKey is XRRRLKXLOOZJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N6O/c1-12-3-2(9-6(12)8)4(13)11-5(7)10-3/h2-3H,1H3,(H2,8,9)(H3,7,10,11,13).
What are the key properties of 2,8-diamino-9-methyl-4,5-dihydro-1H-purin-6-one?
2,8-diamino-9-methyl-4,5-dihydro-1H-purin-6-one has a molecular weight of 182.19 g/mol, XLogP of -2.61, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diamino-9-methyl-4,5-dihydro-1H-purin-6-one is sourced from PubChem (CID 121486324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).