[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-(propanoyloxy)oxolan-2-yl]methyl propanoate

• ChemBase编号: 184956
• 分子式: C15H20N2O7
• 平均质量: 340.3285
• 单一同位素质量: 340.12705099
• SMILES: n1(c(=O)[nH]c(=O)cc1)[C@@H]1O[C@@H]([C@H](C1)OC(=O)CC)COC(=O)CC
• Canonical SMILES: CCC(=O)O[C@H]1C[C@@H](O[C@@H]1COC(=O)CC)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H20N2O7/c1-3-13(19)22-8-10-9(24-14(20)4-2)7-12(23-10)17-6-5-11(18)16-15(17)21/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,16,18,21)/t9-,10+,12+/m0/s1
• InChIKey: ROIFSYCKAKDXOH-HOSYDEDBSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-(propanoyloxy)oxolan-2-yl]methyl propanoate
• IUPAC传统名: [(2R,3S,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-(propanoyloxy)oxolan-2-yl]methyl propanoate

登记号

• PubChem SID: 164240866
• PubChem CID: 7072006

理论计算性质

• Acid pKa: 9.705757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7686917
• LogD (pH = 7.4): 0.76660025
• Log P: 0.7687184
• 摩尔折射率: 78.6117 cm^3
• 极化性: 31.530626 Å^3
• 极化表面积: 111.24 Å^2
• 可自由旋转的化学键: 8
• 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