1,3-dimethyl-8-[(2E)-3-phenylprop-2-en-1-yl]-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase ID: 221289
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c12c(n3c(n1)N(CC3)C/C=C/c1ccccc1)c(=O)n(c(=O)n2C)C
• Canonical SMILES: Cn1c(=O)n(C)c(=O)c2c1nc1n2CCN1C/C=C/c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-20-15-14(16(24)21(2)18(20)25)23-12-11-22(17(23)19-15)10-6-9-13-7-4-3-5-8-13/h3-9H,10-12H2,1-2H3/b9-6+
• InChIKey: AUQVKBCQLAOGHD-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277199
• PubChem CID: 42507446

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4095118
• LogD (pH = 7.4): 2.409512
• Log P: 2.409512
• Molar Refractivity: 96.6953 cm^3
• Polarizability: 34.961903 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds