[(3aR,4R,6R,6aR)-6-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-oxo-tetrahydro-1,3,5,2λ4-furo[3,4-d][1,3,2λ4]dioxathiol-4-yl]methyl benzoate

• ChemBase编号: 181657
• 分子式: C17H16N2O8S
• 平均质量: 408.38254
• 单一同位素质量: 408.06273648
• SMILES: n1([C@H]2[C@H]3[C@H](OS(=O)O3)[C@H](O2)COC(=O)c2ccccc2)c(=O)[nH]c(=O)c(c1)C
• Canonical SMILES: O=S1O[C@H]2[C@@H](O1)[C@@H](O[C@@H]2COC(=O)c1ccccc1)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H16N2O8S/c1-9-7-19(17(22)18-14(9)20)15-13-12(26-28(23)27-13)11(25-15)8-24-16(21)10-5-3-2-4-6-10/h2-7,11-13,15H,8H2,1H3,(H,18,20,22)/t11-,12-,13-,15-,28?/m1/s1
• InChIKey: QKUUEHXPYMSZND-FTSXSUCZSA-N

名称和登记号

名称

• IUPAC标准名: [(3aR,4R,6R,6aR)-6-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-oxo-tetrahydro-1,3,5,2λ^4-furo[3,4-d][1,3,2λ^4]dioxathiol-4-yl]methyl benzoate
• IUPAC传统名: [(3aR,4R,6R,6aR)-6-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-2-oxo-tetrahydro-1,3,5,2λ^4-furo[3,4-d][1,3,2λ^4]dioxathiol-4-yl]methyl benzoate

登记号

• PubChem SID: 164237567
• PubChem CID: 16395254

理论计算性质

• Acid pKa: 9.955864
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6283846
• LogD (pH = 7.4): 1.6272042
• Log P: 1.6283997
• 摩尔折射率: 91.5146 cm^3
• 极化性: 37.267715 Å^3
• 极化表面积: 120.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds