[3-(acetyloxy)-5-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl acetate

• ChemBase编号: 184446
• 分子式: C13H15IN2O7
• 平均质量: 438.17187
• 单一同位素质量: 437.99239883
• SMILES: n1(c(=O)[nH]c(=O)c(c1)I)C1OC(C(C1)OC(=O)C)COC(=O)C
• Canonical SMILES: CC(=O)OC1CC(OC1COC(=O)C)n1cc(I)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H15IN2O7/c1-6(17)21-5-10-9(22-7(2)18)3-11(23-10)16-4-8(14)12(19)15-13(16)20/h4,9-11H,3,5H2,1-2H3,(H,15,19,20)
• InChIKey: LVDYIZDWXVFTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(acetyloxy)-5-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl acetate
• IUPAC传统名: [3-(acetyloxy)-5-(5-iodo-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl acetate

登记号

• PubChem SID: 164240356
• PubChem CID: 3995330

理论计算性质

• Acid pKa: 8.056083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35214064
• LogD (pH = 7.4): 0.26779443
• Log P: 0.3533322
• 摩尔折射率: 82.7069 cm^3
• 极化性: 33.218147 Å^3
• 极化表面积: 111.24 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

• 分类: Rare Derivatives of Natural Compounds