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

• ChemBase ID: 119063
• Molecular Formular: C14H11BrN4O3
• Molecular Mass: 363.16614
• Monoisotopic Mass: 362.00145223
• SMILES: c12c(n(c(n1)Br)CC(=O)c1ccccc1)c(=O)[nH]c(=O)n2C
• Canonical SMILES: O=C(c1ccccc1)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C14H11BrN4O3/c1-18-11-10(12(21)17-14(18)22)19(13(15)16-11)7-9(20)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,17,21,22)
• InChIKey: MDRUDFVHNBRYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107513
• PubChem CID: 986070

CALCULATED PROPERTIES

• Acid pKa: 9.211803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5268844
• LogD (pH = 7.4): 1.5203968
• Log P: 1.5269678
• Molar Refractivity: 82.461 cm^3
• Polarizability: 30.579569 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true