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

• ChemBase ID: 80180
• Molecular Formular: C11H15BrN4O3
• Molecular Mass: 331.1658
• Monoisotopic Mass: 330.03275236
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CC(O)CC
• Canonical SMILES: CCC(Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C)O
• InChI: InChI=1S/C11H15BrN4O3/c1-4-6(17)5-16-7-8(13-10(16)12)14(2)11(19)15(3)9(7)18/h6,17H,4-5H2,1-3H3
• InChIKey: YEMXJLIZWCYLAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00829247
• PubChem SID: 162067300
• PubChem CID: 2775887

CALCULATED PROPERTIES

• Acid pKa: 14.779581
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76741695
• LogD (pH = 7.4): 0.7674169
• Log P: 0.76741695
• Molar Refractivity: 72.6911 cm^3
• Polarizability: 27.10501 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true