7-benzyl-8-bromo-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 121790
• Molecular Formular: C13H11BrN4O2
• Molecular Mass: 335.15604
• Monoisotopic Mass: 334.00653761
• SMILES: c12c(n(c(n1)Br)Cc1ccccc1)c(=O)[nH]c(=O)n2C
• Canonical SMILES: O=c1[nH]c(=O)n(c2c1n(Cc1ccccc1)c(n2)Br)C
• InChI: InChI=1S/C13H11BrN4O2/c1-17-10-9(11(19)16-13(17)20)18(12(14)15-10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,16,19,20)
• InChIKey: SFIWIEFIJQKWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-8-bromo-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 7-benzyl-8-bromo-3-methyl-1H-purine-2,6-dione
• Synonyms: 7-benzyl-8-bromo-3-methyl-1H-purine-2,6(3H,7H)-dione

Database IDs

• PubChem SID: 162216143
• PubChem CID: 836152

CALCULATED PROPERTIES

• Acid pKa: 9.21615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.019136
• LogD (pH = 7.4): 2.0127125
• Log P: 2.0192187
• Molar Refractivity: 77.1719 cm^3
• Polarizability: 28.544888 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true