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

• ChemBase ID: 80179
• Molecular Formular: C10H13BrN4O3
• Molecular Mass: 317.13922
• Monoisotopic Mass: 316.0171023
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CC(O)C
• Canonical SMILES: CC(Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C)O
• InChI: InChI=1S/C10H13BrN4O3/c1-5(16)4-15-6-7(12-9(15)11)13(2)10(18)14(3)8(6)17/h5,16H,4H2,1-3H3
• InChIKey: BTGVISSLGNVKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00829246
• PubChem SID: 162067299
• PubChem CID: 2775885

CALCULATED PROPERTIES

• Acid pKa: 15.161269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24489453
• LogD (pH = 7.4): 0.24489453
• Log P: 0.24489453
• Molar Refractivity: 68.1671 cm^3
• Polarizability: 25.310165 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true