(1,1,1-trichloro-2-methylpropan-2-yl) 3-[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpyrimidin-1-yl]-4-(oxan-2-yloxy)-3-(2,2,2-trichloroethoxycarbonyloxy)oxolan-2-yl]methoxy-phenylsulfanylphosphoryl]oxy-5-(hydroxymethyl)-3-(oxan-2-yloxy)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate | 125786-80-3

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘧啶核苷酸
• 英文名称: (1,1,1-trichloro-2-methylpropan-2-yl) 3-[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpyrimidin-1-yl]-4-(oxan-2-yloxy)-3-(2,2,2-trichloroethoxycarbonyloxy)oxolan-2-yl]methoxy-phenylsulfanylphosphoryl]oxy-5-(hydroxymethyl)-3-(oxan-2-yloxy)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
• CAS: 125786-80-3
• 化学式: C₄₇H₅₄Cl₉N₄O₂₁PS
• 分子量: 1393.08
• InChiKey: BWVASZUSRMYAJI-RYDJBILYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8
• 重原子数：
  83
• 可旋转键数：
  22
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  306
• 氢给体数：
  1
• 氢受体数：
  22

反应信息

• 作为反应物：
  描述：

  (1,1,1-trichloro-2-methylpropan-2-yl) 3-[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpyrimidin-1-yl]-4-(oxan-2-yloxy)-3-(2,2,2-trichloroethoxycarbonyloxy)oxolan-2-yl]methoxy-phenylsulfanylphosphoryl]oxy-5-(hydroxymethyl)-3-(oxan-2-yloxy)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate 、 在 3-硝基-1,2,4-三氮唑 、 氨苯砜 作用下， 以73%的产率得到(1,1,1-trichloro-2-methylpropan-2-yl) 3-[(2R,3R,4R,5R)-5-[[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpyrimidin-1-yl]-4-(oxan-2-yloxy)-2-[[[4-[(2S)-3-oxo-3-phenacyloxy-2-[[(2S)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propyl]phenoxy]-phenylsulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-phenylsulfanylphosphoryl]oxymethyl]-3-(oxan-2-yloxy)-4-(2,2,2-trichloroethoxycarbonyloxy)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
  参考文献：
  名称：

  Studies on the synthesis of nucleotidyl-peptide. I: A facile synthesis involving selective PS bond cleavage

  摘要：

  DOI：

  10.1016/s0040-4039(01)93727-x
• 作为产物：
  描述：

  3-[(2R,3R,4R,5R)-5-Hydroxymethyl-3-(tetrahydro-pyran-2-yloxy)-4-(2,2,2-trichloro-ethoxycarbonyloxy)-tetrahydro-furan-2-yl]-2,6-dioxo-3,6-dihydro-2H-pyrimidine-1-carboxylic acid 2,2,2-trichloro-1,1-dimethyl-ethyl ester 在 2,4,5,6-四甲基苯二磺酸氯 、 3-硝基-1,2,4-三氮唑 、 三氟乙酸 作用下， 生成 (1,1,1-trichloro-2-methylpropan-2-yl) 3-[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-5-[2,4-dioxo-3-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylpyrimidin-1-yl]-4-(oxan-2-yloxy)-3-(2,2,2-trichloroethoxycarbonyloxy)oxolan-2-yl]methoxy-phenylsulfanylphosphoryl]oxy-5-(hydroxymethyl)-3-(oxan-2-yloxy)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
  参考文献：
  名称：

  Studies on the synthesis of nucleotidyl-peptide. I: A facile synthesis involving selective PS bond cleavage

  摘要：

  DOI：

  10.1016/s0040-4039(01)93727-x

文献信息

• HOTODA, HITOSHI;UENO, YOSHIHITO;SEKINE, MITSUO;HATA, TSUJIAKI, TETRAHEDRON LETT., 30,(1989) N6, C. 2117-2120
  作者：HOTODA, HITOSHI、UENO, YOSHIHITO、SEKINE, MITSUO、HATA, TSUJIAKI

  DOI：——

  日期：——