1,6,7-trimethyl-3-(2-methylprop-2-en-1-yl)-8-(2-methylpropyl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase ID: 218770
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c12n(c3c(n1)n(c(=O)n(c3=O)CC(=C)C)C)c(c(n2CC(C)C)C)C
• Canonical SMILES: CC(Cn1c2nc3c(n2c(c1C)C)c(=O)n(c(=O)n3C)CC(=C)C)C
• InChI: InChI=1S/C18H25N5O2/c1-10(2)8-21-12(5)13(6)23-14-15(19-17(21)23)20(7)18(25)22(16(14)24)9-11(3)4/h10H,3,8-9H2,1-2,4-7H3
• InChIKey: DXMRDYBAPCKUJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6,7-trimethyl-3-(2-methylprop-2-en-1-yl)-8-(2-methylpropyl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC Traditional name: 1,6,7-trimethyl-3-(2-methylprop-2-en-1-yl)-8-(2-methylpropyl)imidazo[1,2-g]purine-2,4-dione

Database IDs

• PubChem SID: 164274680
• PubChem CID: 16408718

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7984946
• LogD (pH = 7.4): 1.7985
• Log P: 1.7985
• Molar Refractivity: 109.5655 cm^3
• Polarizability: 35.95014 Å^3
• Polar Surface Area: 62.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds