1,3-dimethyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4,7-trione

• ChemBase ID: 228158
• Molecular Formular: C9H9N5O3
• Molecular Mass: 235.19946
• Monoisotopic Mass: 235.07053917
• SMILES: c12c(n3c(n1)NC(=O)C3)c(=O)n(c(=O)n2C)C
• Canonical SMILES: O=C1Nc2n(C1)c1c(n2)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C9H9N5O3/c1-12-6-5(7(16)13(2)9(12)17)14-3-4(15)10-8(14)11-6/h3H2,1-2H3,(H,10,11,15)
• InChIKey: LETIPVIIHJVEPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4,7-trione
• IUPAC Traditional name: 1,3-dimethyl-6H,8H-imidazo[1,2-g]purine-2,4,7-trione

Database IDs

• PubChem SID: 164284068
• PubChem CID: 10776095

CALCULATED PROPERTIES

• Acid pKa: 9.382635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.92241025
• LogD (pH = 7.4): -0.92662835
• Log P: -0.9223562
• Molar Refractivity: 57.6084 cm^3
• Polarizability: 20.386936 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds