4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylic acid

• ChemBase编号: 2907
• 分子式: C4H3N3O4
• 平均质量: 157.08432
• 单一同位素质量: 157.01235559
• SMILES: OC(=O)c1nc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(n1)C(=O)O
• InChI: InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)
• InChIKey: RYYCJUAHISIHTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylic acid
• IUPAC传统名: oxonic acid
• 别名: Oxonate; 5-azaorotic acid; OXC; Potassium 2,6-dihydroxytriazinecarboxylate; Potassium azaorotate; Potassium oxonate; Sodium 5-azaorotate; Oxonic Acid

登记号

• CAS号: 937-13-3
• PubChem SID: 46508346; 160966354
• PubChem CID: 4604

理论计算性质

JChem

• Acid pKa: 2.1398325
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.324367
• LogD (pH = 7.4): -5.0753746
• Log P: -1.1811138
• 摩尔折射率: 29.7031 cm^3
• 极化性: 11.482185 Å^3
• 极化表面积: 107.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.14
• LOG S: -1.34
• 溶解度: 7.15e+00 g/l

详细说明

DrugBank - DB03209

• Drug Groups: experimental
• Description: Oxonic Acid is an antagonist of urate oxidase. [PubChem]