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

• ChemBase编号: 155377
• 分子式: C35H34N2O5
• 平均质量: 562.65486
• 单一同位素质量: 562.2467722
• SMILES: Cc1cn(c(=O)[nH]c1=O)[C@H]1CC(C(O1)COC(c1ccccc1)(c1ccccc1)c1ccccc1)O.c1ccccc1
• Canonical SMILES: c1ccccc1.OC1C[C@@H](OC1COC(c1ccccc1)(c1ccccc1)c1ccccc1)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C29H28N2O5.C6H6/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;1-2-4-6-5-3-1/h2-16,18,24-26,32H,17,19H2,1H3,(H,30,33,34);1-6H/t24?,25?,26-;/m1./s1
• InChIKey: UYUKMLBIHCJKDF-XJZYHIECSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R)-4-hydroxy-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione; benzene
• IUPAC传统名: 1-[(2R)-4-hydroxy-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione; benzene
• 别名: 5′-O-Tritylthymidine

登记号

• CAS号: 7791-71-1
• MDL号: MFCD00038462
• PubChem SID: 24899941; 162249515
• PubChem CID: 16219999

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: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ~98%
• Empirical Formula (Hill Notation): C29H28N2O5