(S)-Methyl-phosphonic acid (2R,3S,5R)-2-[(4-methoxy-phenyl)-diphenyl-methoxymethyl]-5-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester 2,2,2-trifluoro-1-trifluoromethyl-ethyl ester | 139213-00-6

• 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: (S)-Methyl-phosphonic acid (2R,3S,5R)-2-[(4-methoxy-phenyl)-diphenyl-methoxymethyl]-5-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester 2,2,2-trifluoro-1-trifluoromethyl-ethyl ester
• CAS: 139213-00-6；139213-01-7
• 化学式: C₃₄H₃₃F₆N₂O₈P
• 分子量: 742.609
• InChiKey: QRUAWIVWRNYEMX-GZGQSPPASA-N

物化性质

• 密度：
  1.43±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.87
• 重原子数：
  51.0
• 可旋转键数：
  12.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  118.08
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  3'-O-acetylthymidine 、 (S)-Methyl-phosphonic acid (2R,3S,5R)-2-[(4-methoxy-phenyl)-diphenyl-methoxymethyl]-5-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester 2,2,2-trifluoro-1-trifluoromethyl-ethyl ester 在 叔丁基氯化镁 作用下， 生成 (Rp)-thymidylyl(3',5')thymidylyl methanephosphonate
  参考文献：
  名称：

  An improvement in the stereospecific synthesis of dinucleoside methylphosphonates

  摘要：

  The use of 1,1,1,3,3,3-hexafluoro-2-propanoxy as the leaving group for the title synthesis improves the yield and ease of resolution of the required monomers.

  DOI：

  10.1016/0040-4039(91)80465-i
• 作为产物：
  描述：

  甲基膦酞二氯 、 六氟异丙醇 、 5'-O-(4-monomethoxytrityl)-2'-deoxythymidine 在 吡啶 作用下， 生成 (S)-Methyl-phosphonic acid (2R,3S,5R)-2-[(4-methoxy-phenyl)-diphenyl-methoxymethyl]-5-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester 2,2,2-trifluoro-1-trifluoromethyl-ethyl ester 、 1-[(2R,4S,5R)-4-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(methyl)phosphoryl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
  参考文献：
  名称：

  An improvement in the stereospecific synthesis of dinucleoside methylphosphonates

  摘要：

  The use of 1,1,1,3,3,3-hexafluoro-2-propanoxy as the leaving group for the title synthesis improves the yield and ease of resolution of the required monomers.

  DOI：

  10.1016/0040-4039(91)80465-i