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

• ChemBase编号: 166033
• 分子式: C28H26N2O5
• 平均质量: 470.51644
• 单一同位素质量: 470.18417194
• SMILES: [C@H]1(C[C@H](O[C@H]1n1c(=O)[nH]c(=O)cc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1)O
• Canonical SMILES: O[C@@H]1C[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H26N2O5/c31-24-18-23(35-26(24)30-17-16-25(32)29-27(30)33)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26,31H,18-19H2,(H,29,32,33)/t23-,24+,26+/m0/s1
• InChIKey: SERBFLXSXXCIFH-BFLUCZKCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,5S)-3-hydroxy-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(2R,3R,5S)-3-hydroxy-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-3H-pyrimidine-2,4-dione
• 别名: 3'-Deoxy-5'-O-(triphenylmethyl)uridine; 3'-Deoxy-5'-O-trityl Uridine

登记号

• CAS号: 161110-05-0
• PubChem SID: 162260166
• PubChem CID: 10906787

理论计算性质

• Acid pKa: 9.701476
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.075107
• LogD (pH = 7.4): 4.072995
• Log P: 4.0751343
• 摩尔折射率: 131.2699 cm^3
• 极化性: 50.63691 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: Dichloromethane; DMSO; Methanol
• 外观: White Crystalline Solid
• 熔点: 82-88°C

详细说明

Toronto Research Chemicals - D287850

A protected potential anti-cancer and anti-viral agent.

参考文献

• Lin, T-S., et al.: J. Med. Chem., 34, 693 (1991)