1-{3-amino-5-[bis(4-methoxyphenyl)phenylmethoxymethyl]-4-hydroxytetrahydrofuran-2-yl}-3-methyl-1H-pyrimidine-2,4-dione | 850452-75-4

• 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-amino-5-[bis(4-methoxyphenyl)phenylmethoxymethyl]-4-hydroxytetrahydrofuran-2-yl}-3-methyl-1H-pyrimidine-2,4-dione
• CAS: 850452-75-4
• 化学式: C₃₁H₃₃N₃O₇
• 分子量: 559.619
• InChiKey: AIZDUPKQUKGWJB-YXINZVNLSA-N

物化性质

• 沸点：
  721.2±70.0 °C(Predicted)
• 密度：
  1.293±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.16
• 重原子数：
  41.0
• 可旋转键数：
  9.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  127.17
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  1-{3-amino-5-[bis(4-methoxyphenyl)phenylmethoxymethyl]-4-hydroxytetrahydrofuran-2-yl}-3-methyl-1H-pyrimidine-2,4-dione 在 氢氧化钾 作用下， 以 甲醇 、 邻二氯苯 为溶剂， 反应 50.0h， 生成 1-{5-[bis(4-methoxyphenyl)phenylmethoxymethyl]-8-ethoxy-4,7,9,14-tetraoxa-1-aza-8-sila-tricyclo[6.3.3.0^2,6]tetradec-3-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
• 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 乙醇 、 水 为溶剂， 反应 120.0h， 以87%的产率得到1-{3-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