3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carbaldehyde

• ChemBase编号: 262334
• 分子式: C8H8N4O3
• 平均质量: 208.17412
• 单一同位素质量: 208.05964014
• SMILES: c12c(c(=O)[nH]c(=O)n1C)n(c(n2)C=O)C
• Canonical SMILES: O=Cc1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C8H8N4O3/c1-11-4(3-13)9-6-5(11)7(14)10-8(15)12(6)2/h3H,1-2H3,(H,10,14,15)
• InChIKey: CPYUSVWJDYXCEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carbaldehyde
• IUPAC传统名: 3,7-dimethyl-2,6-dioxo-1H-purine-8-carbaldehyde
• 别名: 3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carbaldehyde

登记号

• MDL号: MFCD02167636
• PubChem SID: 164318244
• PubChem CID: 816898

理论计算性质

• Acid pKa: 9.1933775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3906686
• LogD (pH = 7.4): -0.3974352
• Log P: -0.39058164
• 摩尔折射率: 50.9825 cm^3
• 极化性: 18.028976 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 284 - 286°C
• 疏水性(logP): -0.844

产品相关信息

• 纯度: 95%