8-hydroxy-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 796273
• 分子式: C6H6N4O3
• 平均质量: 182.13684
• 单一同位素质量: 182.04399007
• SMILES: c1([nH]c2c(=O)[nH]c(=O)n(c2n1)C)O
• Canonical SMILES: Oc1[nH]c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)
• InChIKey: ODCYDGXXCHTFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-hydroxy-3-methyl-1,7-dihydropurine-2,6-dione
• 别名: 8-hydroxy-3-methyl-1H-purine-2,6(3H,7H)-dione

登记号

• CAS号: 605-99-2

理论计算性质

• Acid pKa: 7.4162107
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.61691344
• LogD (pH = 7.4): -0.8576096
• Log P: -0.61231303
• 摩尔折射率: 41.492 cm^3
• 极化性: 15.027381 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%