8-bromo-1,3-dimethyl-7-(2-oxo-2-phenylethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 80175
• Molecular Formular: C15H13BrN4O3
• Molecular Mass: 377.19272
• Monoisotopic Mass: 376.0171023
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C15H13BrN4O3/c1-18-12-11(13(22)19(2)15(18)23)20(14(16)17-12)8-10(21)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
• InChIKey: MKJGMEXOOHWBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00497114
• PubChem SID: 162067295
• PubChem CID: 351324

CALCULATED PROPERTIES

• Acid pKa: 15.014573
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7506438
• LogD (pH = 7.4): 1.7506438
• Log P: 1.7506438
• Molar Refractivity: 87.3577 cm^3
• Polarizability: 32.388294 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true