[(2S,4aS,6S,7aS)-6-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-phenyl-hexahydrofuro[3,2-d][1,3]dioxin-2-yl]phosphonic acid

• ChemBase编号: 1969
• 分子式: C17H19N2O8P
• 平均质量: 410.315121
• 单一同位素质量: 410.08790221
• SMILES: c1cc(ccc1)[C@@]1(OC[C@@H]2O[C@H](n3c(=O)[nH]c(=O)c(c3)C)C[C@@H]2O1)P(=O)(O)O
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)[C@@H]1C[C@H]2[C@@H](O1)CO[C@](O2)(c1ccccc1)P(=O)(O)O
• InChI: InChI=1S/C17H19N2O8P/c1-10-8-19(16(21)18-15(10)20)14-7-12-13(26-14)9-25-17(27-12,28(22,23)24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,20,21)(H2,22,23,24)/t12-,13-,14-,17-/m0/s1
• InChIKey: WTZFKHNHHRPQOU-WSMBLCCSSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4aS,6S,7aS)-6-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-phenyl-hexahydrofuro[3,2-d][1,3]dioxin-2-yl]phosphonic acid
• IUPAC传统名: (2S,4aS,6S,7aS)-6-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-2-phenyl-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-ylphosphonic acid
• 别名: Dpb-T

登记号

• PubChem SID: 160965424; 46508258
• PubChem CID: 5288101

理论计算性质

JChem

• Acid pKa: 0.65369666
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.3381306
• LogD (pH = 7.4): -1.6900318
• Log P: 0.9734069
• 摩尔折射率: 93.9335 cm^3
• 极化性: 37.10436 Å^3
• 极化表面积: 134.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.25
• LOG S: -1.97
• 溶解度: 4.43e+00 g/l

详细说明

DrugBank - DB02217

Drug information: experimental