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

• ChemBase ID: 80173
• Molecular Formular: C10H12BrClN4O2
• Molecular Mass: 335.58488
• Monoisotopic Mass: 333.98321532
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CCCCl
• Canonical SMILES: ClCCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C10H12BrClN4O2/c1-14-7-6(8(17)15(2)10(14)18)16(5-3-4-12)9(11)13-7/h3-5H2,1-2H3
• InChIKey: GVVOAVOHACRAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00829240
• PubChem SID: 162067293
• PubChem CID: 2775881

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.242871
• LogD (pH = 7.4): 1.2428712
• Log P: 1.2428712
• Molar Refractivity: 71.6647 cm^3
• Polarizability: 26.537144 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true