1-{3-[bis(2-hydroxyethyl)amino]-5-[bis(4-methoxyphenyl)phenylmethoxymethyl]-4-hydroxytetrahydrofuran-2-yl}-3-methyl-1H-pyrimidine-2,4-dione | 850452-76-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: 1-{3-[bis(2-hydroxyethyl)amino]-5-[bis(4-methoxyphenyl)phenylmethoxymethyl]-4-hydroxytetrahydrofuran-2-yl}-3-methyl-1H-pyrimidine-2,4-dione
• CAS: 850452-76-5
• 化学式: C₃₅H₄₁N₃O₉
• 分子量: 647.725
• InChiKey: CLHWLZYPNGPCHZ-WXQJYUTRSA-N

物化性质

• 沸点：
  825.5±75.0 °C(Predicted)
• 密度：
  1.37±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.49
• 重原子数：
  47.0
• 可旋转键数：
  14.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  144.85
• 氢给体数：
  3.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  1-{3-[bis(2-hydroxyethyl)amino]-5-[bis(4-methoxyphenyl)phenylmethoxymethyl]-4-hydroxytetrahydrofuran-2-yl}-3-methyl-1H-pyrimidine-2,4-dione 在 氢氧化钾 、 Montmorillonite K 10 、 重水 作用下， 以 甲醇 、 邻二氯苯 为溶剂， 反应 23.0h， 生成
  参考文献：
  名称：

  Syntheses of Silatranyl- and Germatranyluridines

  摘要：

  [GRAPHICS]Silatranyluridine 1 and germatranyluridine 2 have been prepared in five steps from oxazolinouridine 3 in 27 and 29% yields, respectively. These compounds are novel transition-state analogues (TSAs) for RNA hydrolysis and offer a number of advantages over traditional vanadium-or rhenium-based TSAs. Germatrane 2 is completely stable in D2O at room temperature, and the half-life of silatrane 1 in D2O was found to be > 7 days by H-1 NMR spectroscopy.

  DOI：

  10.1021/ol050133v
• 作为产物：
  描述：

  1-{6-[bis(4-methoxyphenyl)phenylmethoxymethyl]-2-trichloromethyl-3a,4,6,6a-tetrahydrofuro[3,4-d]oxazol-4-yl}-3-methyl-1H-pyrimidine-2,4-dione 在 caesium carbonate 作用下， 以 甲醇 、 乙醇 、 水 为溶剂， 反应 168.0h， 生成 1-{3-[bis(2-hydroxyethyl)amino]-5-[bis(4-methoxyphenyl)phenylmethoxymethyl]-4-hydroxytetrahydrofuran-2-yl}-3-methyl-1H-pyrimidine-2,4-dione
  参考文献：
  名称：

  Syntheses of Silatranyl- and Germatranyluridines

  摘要：

  [GRAPHICS]Silatranyluridine 1 and germatranyluridine 2 have been prepared in five steps from oxazolinouridine 3 in 27 and 29% yields, respectively. These compounds are novel transition-state analogues (TSAs) for RNA hydrolysis and offer a number of advantages over traditional vanadium-or rhenium-based TSAs. Germatrane 2 is completely stable in D2O at room temperature, and the half-life of silatrane 1 in D2O was found to be > 7 days by H-1 NMR spectroscopy.

  DOI：

  10.1021/ol050133v