8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)butyl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 192968
• 分子式: C16H16Br2N8O4
• 平均质量: 544.15744
• 单一同位素质量: 541.96612503
• SMILES: c12nc(n(c1c(=O)[nH]c(=O)n2C)CCCCn1c2c(nc1Br)n(c(=O)[nH]c2=O)C)Br
• Canonical SMILES: O=c1[nH]c(=O)n(c2c1n(CCCCn1c(Br)nc3c1c(=O)[nH]c(=O)n3C)c(n2)Br)C
• InChI: InChI=1S/C16H16Br2N8O4/c1-23-9-7(11(27)21-15(23)29)25(13(17)19-9)5-3-4-6-26-8-10(20-14(26)18)24(2)16(30)22-12(8)28/h3-6H2,1-2H3,(H,21,27,29)(H,22,28,30)
• InChIKey: KBEKWUKANFLMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)butyl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxo-1H-purin-7-yl)butyl]-3-methyl-1H-purine-2,6-dione

登记号

• PubChem SID: 164248878
• PubChem CID: 3736328

理论计算性质

• Acid pKa: 8.921605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9951258
• LogD (pH = 7.4): 0.9824676
• Log P: 0.9952884
• 摩尔折射率: 112.6596 cm^3
• 极化性: 41.33422 Å^3
• 极化表面积: 134.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds