9-phenyl-1,3-dimethyl-2,4-dioxo-1,2,3,4,6,7-hexahydro-<1,3,6>-thiadiazepino-<3,2-f>purine

• 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: 9-phenyl-1,3-dimethyl-2,4-dioxo-1,2,3,4,6,7-hexahydro-<1,3,6>-thiadiazepino-<3,2-f>purine
• 英文别名: 1,3-Dimethyl-9-phenyl-6,7-dihydropurino[8,7-b][1,3,6]thiadiazepine-2,4-dione
• 化学式: C₁₆H₁₅N₅O₂S
• 分子量: 341.393
• InChiKey: BQLXVBDKAHZEGF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  24
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  96.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  N-(2-chloroethyl)-benzimido chloride 在 potassium carbonate 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.5h， 生成 9-phenyl-1,3-dimethyl-2,4-dioxo-1,2,3,4,6,7-hexahydro-<1,3,6>-thiadiazepino-<3,2-f>purine
  参考文献：
  名称：

  [f]-Fused purine-2,6-diones: Synthesis of new [1,3,5]- and [1,3,6]-thiadiazepino-[3,2-f]-purine ring systems

  摘要：

  6-Phenyl-1,3-dimethy1-2,4-dioxo-1,2,3,4,8,9-hexahydro[1,3,5]-thiadiazepino-[3,2-f]- purine (5) was obtained by a three-step synthesis from 8-mercapto-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1) and 2-(benzoylamino)-ethyl chloride (2) via 8-(benzoylaminoethylthio)-1,3-dimethyl-3,7-dihydro- 1H-purine-2,6-dione (3) and its chloromido derivative 4. The analogous 9-phenyl-1,3-dimethyl-2,4-dioxo-1,2,3,4,6,7-hexahydro-[1,3,6]-thiadiazepino-[3,2-f]-purine (7) was synthesized either from compound 1 and N-(2-chloroethyl)-benzimido chloride via N-(chloroethyl)-S-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahyd-7H-purin-8-yl)-benzothioimide (6), or alternatively from 7-(2-benzoylaminoethyl)-8-bromo-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (9), its 8-mercapto derivative 10 and the corresponding chloroimido compound 11 being the intermediates.

  DOI：

  10.1007/bf00813814

文献信息

• Hesek D., Rybar A., Monatsh. chem, 125 (1994) N 11, S 1273-1278
  作者：Hesek D., Rybar A.

  DOI：——

  日期：——
• [f]-Fused purine-2,6-diones: Synthesis of new [1,3,5]- and [1,3,6]-thiadiazepino-[3,2-f]-purine ring systems
  作者：D. Hesek、A. Ryb�r

  DOI：10.1007/bf00813814

  日期：1994.11

  6-Phenyl-1,3-dimethy1-2,4-dioxo-1,2,3,4,8,9-hexahydro[1,3,5]-thiadiazepino-[3,2-f]- purine (5) was obtained by a three-step synthesis from 8-mercapto-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1) and 2-(benzoylamino)-ethyl chloride (2) via 8-(benzoylaminoethylthio)-1,3-dimethyl-3,7-dihydro- 1H-purine-2,6-dione (3) and its chloromido derivative 4. The analogous 9-phenyl-1,3-dimethyl-2,4-dioxo-1,2,3,4,6,7-hexahydro-[1,3,6]-thiadiazepino-[3,2-f]-purine (7) was synthesized either from compound 1 and N-(2-chloroethyl)-benzimido chloride via N-(chloroethyl)-S-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahyd-7H-purin-8-yl)-benzothioimide (6), or alternatively from 7-(2-benzoylaminoethyl)-8-bromo-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (9), its 8-mercapto derivative 10 and the corresponding chloroimido compound 11 being the intermediates.