3-({1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}carbamoyl)propanoic acid

• ChemBase编号: 185130
• 分子式: C16H15N5O5
• 平均质量: 357.3208
• 单一同位素质量: 357.10731861
• SMILES: n1(c2c(c(=O)n(c1=O)C)nc1c(n2)cc(NC(=O)CCC(=O)O)cc1)C
• Canonical SMILES: OC(=O)CCC(=O)Nc1ccc2c(c1)nc1c(n2)c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H15N5O5/c1-20-14-13(15(25)21(2)16(20)26)18-9-4-3-8(7-10(9)19-14)17-11(22)5-6-12(23)24/h3-4,7H,5-6H2,1-2H3,(H,17,22)(H,23,24)
• InChIKey: FSTPRIUQSFLBJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}carbamoyl)propanoic acid
• IUPAC传统名: 3-({1,3-dimethyl-2,4-dioxobenzo[g]pteridin-8-yl}carbamoyl)propanoic acid

登记号

• PubChem SID: 164241040
• PubChem CID: 1377938

理论计算性质

• Acid pKa: 3.7267225
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5695863
• LogD (pH = 7.4): -3.0911064
• Log P: 0.20340323
• 摩尔折射率: 88.8789 cm^3
• 极化性: 34.09335 Å^3
• 极化表面积: 132.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds