2-acetamidopentanedioic acid; 5-(hydroxymethyl)-6-methylpyrimidine-2,4-diol

• ChemBase编号: 181501
• 分子式: C13H19N3O8
• 平均质量: 345.30526
• 单一同位素质量: 345.11721458
• SMILES: n1c(c(c(nc1O)C)CO)O.C(=O)(C(NC(=O)C)CCC(=O)O)O
• Canonical SMILES: OC(=O)CCC(C(=O)O)NC(=O)C.OCc1c(C)nc(nc1O)O
• InChI: InChI=1S/C7H11NO5.C6H8N2O3/c1-4(9)8-5(7(12)13)2-3-6(10)11;1-3-4(2-9)5(10)8-6(11)7-3/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13);9H,2H2,1H3,(H2,7,8,10,11)
• InChIKey: AAXVWXVAUPEVIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamidopentanedioic acid; 5-(hydroxymethyl)-6-methylpyrimidine-2,4-diol
• IUPAC传统名: pentoksil acetylglutamate

登记号

• PubChem SID: 164237411
• PubChem CID: 16395218

理论计算性质

• Acid pKa: 3.4320223
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.403821
• LogD (pH = 7.4): -7.5122256
• Log P: -1.1130154
• 摩尔折射率: 40.7315 cm^3
• 极化性: 16.13147 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Complex
• 分类: Derivatives & analogs of Natural Compounds