9-methyl-2-(methylamino)-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 184777
• Molecular Formular: C7H9N5O
• Molecular Mass: 179.17926
• Monoisotopic Mass: 179.08070993
• SMILES: c12c(ncn2C)c(=O)[nH]c(n1)NC
• Canonical SMILES: CNc1[nH]c(=O)c2c(n1)n(C)cn2
• InChI: InChI=1S/C7H9N5O/c1-8-7-10-5-4(6(13)11-7)9-3-12(5)2/h3H,1-2H3,(H2,8,10,11,13)
• InChIKey: VUUPVSDSPZJFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-2-(methylamino)-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 9-methyl-2-(methylamino)-1H-purin-6-one

Database IDs

• PubChem SID: 164240687
• PubChem CID: 123950

CALCULATED PROPERTIES

• Acid pKa: 10.073674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6452395
• LogD (pH = 7.4): -0.6457862
• Log P: -0.64498156
• Molar Refractivity: 47.6961 cm^3
• Polarizability: 16.6518 Å^3
• Polar Surface Area: 71.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds