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

• ChemBase ID: 80174
• Molecular Formular: C10H12BrClN4O3
• Molecular Mass: 351.58428
• Monoisotopic Mass: 349.97812994
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CC(O)CCl
• Canonical SMILES: ClCC(Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C)O
• InChI: InChI=1S/C10H12BrClN4O3/c1-14-7-6(8(18)15(2)10(14)19)16(9(11)13-7)4-5(17)3-12/h5,17H,3-4H2,1-2H3
• InChIKey: NMKWXPMQYYWLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00829241
• PubChem SID: 162067294
• PubChem CID: 2775882

CALCULATED PROPERTIES

• Acid pKa: 13.890659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5525764
• LogD (pH = 7.4): 0.5525763
• Log P: 0.5525764
• Molar Refractivity: 72.7618 cm^3
• Polarizability: 27.263834 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true