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

• ChemBase编号: 30586
• 分子式: C10H12N4O4
• 平均质量: 252.22668
• 单一同位素质量: 252.08585488
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C10H12N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)4-3-6(15)16/h5H,3-4H2,1-2H3,(H,15,16)
• InChIKey: ZYUPLDFSBVJNIH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 17781-08-7
• MDL号: MFCD03852344
• PubChem SID: 160993893
• PubChem CID: 907408

理论计算性质

• Acid pKa: 3.637773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.689579
• LogD (pH = 7.4): -4.1601405
• Log P: -0.83064955
• 摩尔折射率: 60.6152 cm^3
• 极化性: 22.264296 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.432

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%
• 分类: Rare Derivatives of Natural Compounds