{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(2,4,6-trioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 3324
• 分子式: C9H13N2O10P
• 平均质量: 340.180681
• 单一同位素质量: 340.03078126
• SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(=O)(O)O)N1C(=O)CC(=O)NC1=O
• Canonical SMILES: O=C1CC(=O)N(C(=O)N1)[C@@H]1O[C@H]([C@@H]([C@H]1O)O)COP(=O)(O)O
• InChI: InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7+,8+/m0/s1
• InChIKey: AODYJUNLDJOADV-YHSFNTFWSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-3,4-dihydroxy-5-(2,4,6-trioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2S,3R,4R,5R)-3,4-dihydroxy-5-(2,4,6-trioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxyphosphonic acid
• 别名: 1-(5'-Phospho-Beta-D-Ribofuranosyl)Barbituric Acid

登记号

• PubChem SID: 160966765; 46504629
• PubChem CID: 46936751

理论计算性质

JChem

• Acid pKa: 1.2243131
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -7.095206
• LogD (pH = 7.4): -9.505393
• Log P: -2.9545603
• 摩尔折射率: 63.444 cm^3
• 极化性: 25.98606 Å^3
• 极化表面积: 182.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.66
• LOG S: -1.3
• 溶解度: 1.69e+01 g/l

详细说明

DrugBank - DB03668

Drug information: experimental