2-amino-8-methyl-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 181474
• Molecular Formular: C6H7N5O
• Molecular Mass: 165.15268
• Monoisotopic Mass: 165.06505987
• SMILES: c12c(c(=O)[nH]c(n1)N)nc([nH]2)C
• Canonical SMILES: Cc1[nH]c2c(n1)c(=O)[nH]c(n2)N
• InChI: InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12)
• InChIKey: DJGMEMUXTWZGIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-methyl-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 2-amino-8-methyl-1,9-dihydropurin-6-one

Database IDs

• PubChem SID: 164237384
• PubChem CID: 95188

CALCULATED PROPERTIES

• Acid pKa: 9.748433
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0233892
• LogD (pH = 7.4): -1.0249101
• Log P: -1.0232023
• Molar Refractivity: 42.4655 cm^3
• Polarizability: 14.83882 Å^3
• Polar Surface Area: 96.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds