3'-deoxy-3'-<6-(diethanolamino)purin-9-yl>-1',5',6'-tri-O-(methylsulfonyl)-muco-inositol | 161260-39-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 3'-deoxy-3'-<6-(diethanolamino)purin-9-yl>-1',5',6'-tri-O-(methylsulfonyl)-muco-inositol
• CAS: 161260-39-5
• 化学式: C₁₈H₂₉N₅O₁₃S₃
• 分子量: 619.652
• InChiKey: RKGVVENPVHMLNB-ZUBBGQSFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.07
• 重原子数：
  39.0
• 可旋转键数：
  12.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.72
• 拓扑面积：
  257.87
• 氢给体数：
  4.0
• 氢受体数：
  18.0

反应信息

• 作为反应物：
  描述：

  3'-deoxy-3'-<6-(diethanolamino)purin-9-yl>-1',5',6'-tri-O-(methylsulfonyl)-muco-inositol 在 氯化亚砜 作用下， 反应 9.0h， 以71.7%的产率得到3'-(1-chloroethyl-2,3-dihydro-1H-imidazole<2,1-i>purin-4-ium-7-yl)-3'-deoxy-1',5',6'-tri-O-(methylsulfonyl)-muco-inositol chloride
  参考文献：
  名称：

  Nucleocyclitols. Synthests of Ethanolamino-Purinyl Inositol Derivatives and Their Reaction With Thionyl Chloride

  摘要：

  The reaction of mono- and diethanolamine with a 6-chloropurinyl inositol gave 6-ethanolaminopurinyl-inositol derivatives which by reaction with thionyl chloride generated, through quaternization of N-1 of the purine, condensed imidazo-purinyl carbocyclic nucleoside analogs.

  DOI：

  10.1080/15257779408013206
• 作为产物：
  描述：

  6-氯嘌呤 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 88.0h， 生成 3'-deoxy-3'-<6-(diethanolamino)purin-9-yl>-1',5',6'-tri-O-(methylsulfonyl)-muco-inositol
  参考文献：
  名称：

  Nucleocyclitols. Synthests of Ethanolamino-Purinyl Inositol Derivatives and Their Reaction With Thionyl Chloride

  摘要：

  The reaction of mono- and diethanolamine with a 6-chloropurinyl inositol gave 6-ethanolaminopurinyl-inositol derivatives which by reaction with thionyl chloride generated, through quaternization of N-1 of the purine, condensed imidazo-purinyl carbocyclic nucleoside analogs.

  DOI：

  10.1080/15257779408013206