1-[(2R,4S,5R)-4-hydroxy-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 179325
• 分子式: C29H28N2O5
• 平均质量: 484.54302
• 单一同位素质量: 484.19982201
• SMILES: [C@H]1(C[C@@H](O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)n1c(=O)[nH]c(=O)c(c1)C)O
• Canonical SMILES: O[C@@H]1C[C@@H](O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C29H28N2O5/c1-20-18-31(28(34)30-27(20)33)26-17-24(32)25(36-26)19-35-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26,32H,17,19H2,1H3,(H,30,33,34)/t24-,25+,26+/m0/s1
• InChIKey: FZDHVUVGQXVYOP-JIMJEQGWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,4S,5R)-4-hydroxy-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(2R,4S,5R)-4-hydroxy-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-[2-Deoxy-5-O-(triphenylmethyl)-β-D-threo-pentofuranosyl]-5-methyl-2,4(1H,3H)-pyrimidinedione; 1-(2-Deoxy-5-O-trityl-β-D-threo-pentofuranosyl)thymine; 5'-O-Trityl-3'-β-hydroxythymidine; 5'-O-Tritylthymidine

登记号

• CAS号: 55612-11-8; 7791-71-1
• MDL号: MFCD00038462
• PubChem SID: 164235235
• PubChem CID: 514178

理论计算性质

• Acid pKa: 9.960286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.681013
• LogD (pH = 7.4): 4.679848
• Log P: 4.681028
• 摩尔折射率: 135.2134 cm^3
• 极化性: 52.477596 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: White Solid

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - T887950

An intermediate in the preparation of thymidine monophosphate analogues

参考文献

• Vanheusden, V., et al.: Bioorg. Med. Chem. Lett., 12, 2695 (2002)