2-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid

• ChemBase编号: 239301
• 分子式: C9H10N4O4
• 平均质量: 238.2001
• 单一同位素质量: 238.07020482
• SMILES: n1(c(=O)n(c2c(c1=O)n(cn2)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)n(C)c2c(c1=O)n(C)cn2
• InChI: InChI=1S/C9H10N4O4/c1-11-4-10-7-6(11)8(16)13(3-5(14)15)9(17)12(7)2/h4H,3H2,1-2H3,(H,14,15)
• InChIKey: YCTSCXLOPJCPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid
• IUPAC传统名: (3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid
• 别名: (3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid

登记号

• CAS号: 5614-56-2
• MDL号: MFCD06655208
• PubChem SID: 164295211
• PubChem CID: 22375

理论计算性质

• Acid pKa: 3.1141424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4252548
• LogD (pH = 7.4): -4.527043
• Log P: -1.0676622
• 摩尔折射率: 55.9158 cm^3
• 极化性: 20.387503 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.457

产品相关信息

• 纯度: 95%