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

• ChemBase ID: 119363
• Molecular Formular: C7H7BrN4O2
• Molecular Mass: 259.06008
• Monoisotopic Mass: 257.97523748
• SMILES: c12nc(n(c1c(=O)[nH]c(=O)n2C)C)Br
• Canonical SMILES: Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C7H7BrN4O2/c1-11-3-4(9-6(11)8)12(2)7(14)10-5(3)13/h1-2H3,(H,10,13,14)
• InChIKey: BFCGRDZSZWDOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15371-15-0
• MDL Number: MFCD18179207
• PubChem SID: 162107809
• PubChem CID: 702242

CALCULATED PROPERTIES

• Acid pKa: 9.22734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29466504
• LogD (pH = 7.4): 0.28840363
• Log P: 0.29474545
• Molar Refractivity: 52.5593 cm^3
• Polarizability: 19.224072 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true