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

• ChemBase编号: 192318
• 分子式: C17H18N2O7
• 平均质量: 362.33402
• 单一同位素质量: 362.11140093
• SMILES: n1([C@H]2[C@H]([C@@H]([C@H](O2)COC(=O)c2ccccc2)O)O)c(=O)[nH]c(=O)c(c1)C
• Canonical SMILES: O[C@@H]1[C@@H](COC(=O)c2ccccc2)O[C@H]([C@H]1O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H18N2O7/c1-9-7-19(17(24)18-14(9)22)15-13(21)12(20)11(26-15)8-25-16(23)10-5-3-2-4-6-10/h2-7,11-13,15,20-21H,8H2,1H3,(H,18,22,24)/t11-,12-,13+,15-/m1/s1
• InChIKey: MBXHULDEJNNQLN-GUIRCDHDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248228
• PubChem CID: 7081756

理论计算性质

• Acid pKa: 9.954831
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.47559312
• LogD (pH = 7.4): 0.4744132
• Log P: 0.4756082
• 摩尔折射率: 86.7447 cm^3
• 极化性: 34.149128 Å^3
• 极化表面积: 125.4 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