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

• ChemBase ID: 225412
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: c12nc3c(n1cc(n2C(C)C)C)c(=O)[nH]c(=O)n3C
• Canonical SMILES: O=c1[nH]c(=O)n(c2c1n1cc(n(c1n2)C(C)C)C)C
• InChI: InChI=1S/C12H15N5O2/c1-6(2)17-7(3)5-16-8-9(13-11(16)17)15(4)12(19)14-10(8)18/h5-6H,1-4H3,(H,14,18,19)
• InChIKey: ZSPIKQVOZYXHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281322
• PubChem CID: 6462411

CALCULATED PROPERTIES

• Acid pKa: 9.109648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18509138
• LogD (pH = 7.4): 0.17686774
• Log P: 0.1852
• Molar Refractivity: 81.4976 cm^3
• Polarizability: 25.288713 Å^3
• Polar Surface Area: 71.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds