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

• ChemBase ID: 80192
• Molecular Formular: C13H19BrN4O2
• Molecular Mass: 343.21956
• Monoisotopic Mass: 342.06913787
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CCCCCC
• Canonical SMILES: CCCCCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C13H19BrN4O2/c1-4-5-6-7-8-18-9-10(15-12(18)14)16(2)13(20)17(3)11(9)19/h4-8H2,1-3H3
• InChIKey: QEVNLDXGUVPBSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00829259
• PubChem SID: 162067312
• PubChem CID: 2775901

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.731458
• LogD (pH = 7.4): 2.731458
• Log P: 2.731458
• Molar Refractivity: 80.5316 cm^3
• Polarizability: 30.004345 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true