8-bromo-3,7-dimethyl-1-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 183496
• Molecular Formular: C13H17BrN4O3
• Molecular Mass: 357.20308
• Monoisotopic Mass: 356.04840242
• SMILES: c12c(c(=O)n(c(=O)n2C)CCCCC(=O)C)n(c(n1)Br)C
• Canonical SMILES: CC(=O)CCCCn1c(=O)c2n(C)c(nc2n(c1=O)C)Br
• InChI: InChI=1S/C13H17BrN4O3/c1-8(19)6-4-5-7-18-11(20)9-10(17(3)13(18)21)15-12(14)16(9)2/h4-7H2,1-3H3
• InChIKey: FUOVLWFMUJGYNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-3,7-dimethyl-1-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-bromo-3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione

Database IDs

• PubChem SID: 164239406
• PubChem CID: 386044

CALCULATED PROPERTIES

• Acid pKa: 19.642868
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.296273
• LogD (pH = 7.4): 1.296273
• Log P: 1.296273
• Molar Refractivity: 81.1471 cm^3
• Polarizability: 30.17994 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds