1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-{[tris(4-methylphenyl)methoxy]methyl}oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 182690
• 分子式: C31H32N2O6
• 平均质量: 528.59558
• 单一同位素质量: 528.22603675
• SMILES: n1([C@H]2[C@H]([C@@H]([C@H](O2)COC(c2ccc(cc2)C)(c2ccc(cc2)C)c2ccc(cc2)C)O)O)c(=O)[nH]c(=O)cc1
• Canonical SMILES: O[C@@H]1[C@@H](COC(c2ccc(cc2)C)(c2ccc(cc2)C)c2ccc(cc2)C)O[C@H]([C@H]1O)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C31H32N2O6/c1-19-4-10-22(11-5-19)31(23-12-6-20(2)7-13-23,24-14-8-21(3)9-15-24)38-18-25-27(35)28(36)29(39-25)33-17-16-26(34)32-30(33)37/h4-17,25,27-29,35-36H,18H2,1-3H3,(H,32,34,37)/t25-,27-,28+,29-/m1/s1
• InChIKey: FIRYIETUDDCXKA-HVQBEUSNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-{[tris(4-methylphenyl)methoxy]methyl}oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-{[tris(4-methylphenyl)methoxy]methyl}oxolan-2-yl]-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164238600
• PubChem CID: 16395510

理论计算性质

• Acid pKa: 9.700746
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.9250765
• LogD (pH = 7.4): 4.9229608
• Log P: 4.9251037
• 摩尔折射率: 147.4906 cm^3
• 极化性: 56.55501 Å^3
• 极化表面积: 108.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds