dibenzyl (2R,3S,5R)-2-({[bis(benzyloxy)phosphoryl]oxy}methyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl phosphate

• ChemBase编号: 178255
• 分子式: C38H40N2O11P2
• 平均质量: 762.678522
• 单一同位素质量: 762.21073337
• SMILES: [nH]1c(=O)c(cn(c1=O)[C@H]1C[C@@H]([C@H](O1)COP(=O)(OCc1ccccc1)OCc1ccccc1)OP(=O)(OCc1ccccc1)OCc1ccccc1)C
• Canonical SMILES: Cc1cn([C@@H]2O[C@@H]([C@H](C2)OP(=O)(OCc2ccccc2)OCc2ccccc2)COP(=O)(OCc2ccccc2)OCc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C38H40N2O11P2/c1-29-23-40(38(42)39-37(29)41)36-22-34(51-53(44,47-26-32-18-10-4-11-19-32)48-27-33-20-12-5-13-21-33)35(50-36)28-49-52(43,45-24-30-14-6-2-7-15-30)46-25-31-16-8-3-9-17-31/h2-21,23,34-36H,22,24-28H2,1H3,(H,39,41,42)/t34-,35+,36+/m0/s1
• InChIKey: XFBMKWSRRQFUSQ-LIVOIKKVSA-N

名称和登记号

名称

• IUPAC标准名: dibenzyl (2R,3S,5R)-2-({[bis(benzyloxy)phosphoryl]oxy}methyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl phosphate
• IUPAC传统名: dibenzyl (2R,3S,5R)-2-{[(dibenzyloxyphosphoryl)oxy]methyl}-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl phosphate
• 别名: Tetrabenzyl Thymidine-3',5'-diphosphate

登记号

• PubChem SID: 164234165
• PubChem CID: 71752409

理论计算性质

• Acid pKa: 9.960325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 7.0435348
• LogD (pH = 7.4): 7.04237
• Log P: 7.0435495
• 摩尔折射率: 193.5374 cm^3
• 极化性: 77.09358 Å^3
• 极化表面积: 148.16 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Ethanol
• 外观: Colourless Oil

安全信息

• 保存注意事项: Store at -20°C