1,7-dimethyl-3-(2-methylprop-2-en-1-yl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase ID: 218143
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: c12c(nc3n1cc([nH]3)C)n(c(=O)n(c2=O)CC(=C)C)C
• Canonical SMILES: CC(=C)Cn1c(=O)n(C)c2c(c1=O)n1cc([nH]c1n2)C
• InChI: InChI=1S/C13H15N5O2/c1-7(2)5-18-11(19)9-10(16(4)13(18)20)15-12-14-8(3)6-17(9)12/h6H,1,5H2,2-4H3,(H,14,15)
• InChIKey: OMKPIACLKLIHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethyl-3-(2-methylprop-2-en-1-yl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC Traditional name: 1,7-dimethyl-3-(2-methylprop-2-en-1-yl)-8H-imidazo[1,2-g]purine-2,4-dione

Database IDs

• PubChem SID: 164274053
• PubChem CID: 16408121

CALCULATED PROPERTIES

• Acid pKa: 15.72793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32359654
• LogD (pH = 7.4): 0.32359996
• Log P: 0.3236
• Molar Refractivity: 85.7749 cm^3
• Polarizability: 26.942842 Å^3
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds