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

• ChemBase编号: 119346
• 分子式: C8H9BrN4O2
• 平均质量: 273.08666
• 单一同位素质量: 271.99088755
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)Br)C
• Canonical SMILES: Brc1nc2c(n1C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C8H9BrN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3
• InChIKey: YRLRORFORQUTKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-bromo-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; 8-bromo-1,3,7-trimethylpurine-2,6-dione
• 别名: Xanthobin; Xantobin; 8-Bromocaffeine; Xanthobine; 8-bromo-1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione

登记号

• CAS号: 10381-82-5
• PubChem SID: 162107533
• PubChem CID: 64127

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51842153
• LogD (pH = 7.4): 0.51842153
• Log P: 0.51842153
• 摩尔折射率: 57.456 cm^3
• 极化性: 21.005934 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Adenosine A1, A2 receptor antagonist; Radiosensitizer

产品相关信息

• 应用领域: Radiosensitizer

参考文献

• 1. Jacobson KA,Shi D,Gallo-Rodriguez C,Manning M Jr,Muller C,Daly JW,Neumeyer JL,Kiriasis L,Pfleiderer W (1993)
• Effect of trifluoromethyl and other substituents on activity of xanthines at adenosine receptors.
• Journal of medicinal chemistry 36, 2639-44