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

• ChemBase ID: 80159
• Molecular Formular: C10H11BrN4O3
• Molecular Mass: 315.12334
• Monoisotopic Mass: 314.00145223
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CC(=O)C
• Canonical SMILES: CC(=O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C10H11BrN4O3/c1-5(16)4-15-6-7(12-9(15)11)13(2)10(18)14(3)8(6)17/h4H2,1-3H3
• InChIKey: ZZTWXVKYKRBBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00829224
• PubChem SID: 162067279
• PubChem CID: 680801

CALCULATED PROPERTIES

• Acid pKa: 18.469595
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32603034
• LogD (pH = 7.4): 0.32603034
• Log P: 0.32603034
• Molar Refractivity: 67.0917 cm^3
• Polarizability: 24.856436 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true