2-{1,3-dimethyl-2,4,6-trioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}acetic acid

• ChemBase编号: 13572
• 分子式: C10H11N3O5
• 平均质量: 253.21144
• 单一同位素质量: 253.06987047
• SMILES: n1(c(=O)n(c2c(c1=O)C(C(=O)N2)CC(=O)O)C)C
• Canonical SMILES: OC(=O)CC1C(=O)Nc2c1c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C10H11N3O5/c1-12-7-6(9(17)13(2)10(12)18)4(3-5(14)15)8(16)11-7/h4H,3H2,1-2H3,(H,11,16)(H,14,15)
• InChIKey: COPXXGSWRBNVHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,3-dimethyl-2,4,6-trioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}acetic acid
• IUPAC传统名: {1,3-dimethyl-2,4,6-trioxo-5H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}acetic acid
• 别名: (1,3-Dimethyl-2,4,6-trioxo-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)-acetic acid; 2-(1,3-dimethyl-2,4,6-trioxo-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)acetic acid

登记号

• MDL号: MFCD03821448
• PubChem SID: 160976879
• PubChem CID: 3154255

理论计算性质

• Acid pKa: 3.9299781
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2566216
• LogD (pH = 7.4): -4.8829
• Log P: -1.6797553
• 摩尔折射率: 66.9632 cm^3
• 极化性: 21.88195 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds