| 1203453-42-2

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物
• CAS: 1203453-42-2
• 化学式: C₄₃H₆₆N₁₁O₁₄P₂S₂Si₂*Na
• 分子量: 1166.3
• InChiKey: CZMSLAUMHNNDFB-UKVYPLQDSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  2.58
• 重原子数：
  75.0
• 可旋转键数：
  13.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  315.26
• 氢给体数：
  4.0
• 氢受体数：
  23.0

反应信息

• 作为反应物：
  描述：

  在 甲胺 、 triethylamine tris(hydrogen fluoride) 、 三乙胺 、 碳酸氢铵 作用下， 以 水 、 乙腈 为溶剂， 生成 cyclo-[(S)P]-P-thioguanosinylyl (3'->5')-[(R)P]-P-thioguanosinylyl-(3'->5') ammonium salt 、 cyclo-[(R)P]-P-thioguanosinylyl (3'->5')-[(R)P]-P-thioguanosinylyl-(3'->5') ammonium salt
  参考文献：
  名称：

  Thiophosphate Analogs of c-di-GMP: Impact on Polymorphism

  摘要：

  Seven phosphorothioate analogs of c-di-GMP (all diastereomers of mono-, di-, and trithiophosphates) were prepared to assess the impact of the thioate substitutions on c-di-GMP polymorphism using 1D H-1 and P-31 NMR, along with 2D NOESY and DOSY, for both the Na+ and K+ salts. The K+ salts display more extensive higher order complex formation than the Na+ salts, resulting primarily in octamolecular complexes with K+, but tetramolecular complexes with Na+. Further, the presence of one or two [S-P] sulfurs specifically stabilizes anti complexes and/or destabilizes syn complexes, while the presence of two [S-P] sulfurs Promotes extensive aggregation.

  DOI：

  10.1080/15257770903044523
• 作为产物：
  描述：

  2-N-isobutyryl-2'-O-tert-butyldimethylsilyl-P-thioguanosinylyl (3'->5')-2-N-isobutyryl-2'-O-tert-butyldimethylsilyl-3'-O-(H-thiophosphonate)-guanosine sodium salt 在 吡啶 、 氯磷酸二苯酯 、 水 、 碘 作用下， 反应 0.41h， 生成
  参考文献：
  名称：

  Thiophosphate Analogs of c-di-GMP: Impact on Polymorphism

  摘要：

  Seven phosphorothioate analogs of c-di-GMP (all diastereomers of mono-, di-, and trithiophosphates) were prepared to assess the impact of the thioate substitutions on c-di-GMP polymorphism using 1D H-1 and P-31 NMR, along with 2D NOESY and DOSY, for both the Na+ and K+ salts. The K+ salts display more extensive higher order complex formation than the Na+ salts, resulting primarily in octamolecular complexes with K+, but tetramolecular complexes with Na+. Further, the presence of one or two [S-P] sulfurs specifically stabilizes anti complexes and/or destabilizes syn complexes, while the presence of two [S-P] sulfurs Promotes extensive aggregation.

  DOI：

  10.1080/15257770903044523