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

• ChemBase ID: 218263
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: c12c(n3c(n1)[nH]c(c3)C)c(=O)n(c(=O)n2C)C/C=C/C
• Canonical SMILES: C/C=C/Cn1c(=O)n(C)c2c(c1=O)n1cc([nH]c1n2)C
• InChI: InChI=1S/C13H15N5O2/c1-4-5-6-17-11(19)9-10(16(3)13(17)20)15-12-14-8(2)7-18(9)12/h4-5,7H,6H2,1-3H3,(H,14,15)/b5-4+
• InChIKey: OCVQMKLLBRRUFE-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274173
• PubChem CID: 16408238

CALCULATED PROPERTIES

• Acid pKa: 15.728114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5213965
• LogD (pH = 7.4): 0.5214
• Log P: 0.5214
• Molar Refractivity: 87.1664 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