2-(5-carbamoyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid

• ChemBase编号: 256501
• 分子式: C7H7N3O5
• 平均质量: 213.14758
• 单一同位素质量: 213.03857034
• SMILES: c1(c(=O)[nH]c(=O)n(c1)CC(=O)O)C(=O)N
• Canonical SMILES: OC(=O)Cn1cc(C(=O)N)c(=O)[nH]c1=O
• InChI: InChI=1S/C7H7N3O5/c8-5(13)3-1-10(2-4(11)12)7(15)9-6(3)14/h1H,2H2,(H2,8,13)(H,11,12)(H,9,14,15)
• InChIKey: XOCUBEHFERLZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-carbamoyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
• IUPAC传统名: (5-carbamoyl-2,4-dioxo-3H-pyrimidin-1-yl)acetic acid
• 别名: [5-(aminocarbonyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid

登记号

• MDL号: MFCD10686907
• PubChem SID: 164312411
• PubChem CID: 28819630

理论计算性质

• Acid pKa: 3.336318
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.5217566
• LogD (pH = 7.4): -5.7971535
• Log P: -2.373331
• 摩尔折射率: 44.8471 cm^3
• 极化性: 17.176973 Å^3
• 极化表面积: 129.8 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): -1.632

产品相关信息

• 纯度: 95%