7-cyanomethyl-8-ethoxycarbonylmethylthio-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | 154549-61-8

• 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: 7-cyanomethyl-8-ethoxycarbonylmethylthio-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
• 英文别名: Ethyl {[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-YL]sulfanyl}acetate；ethyl 2-[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate
• CAS: 154549-61-8
• 化学式: C₁₃H₁₅N₅O₄S
• 分子量: 337.359
• InChiKey: WJWORSUVEYTHDB-UHFFFAOYSA-N

物化性质

• 沸点：
  561.5±60.0 °C(predicted)
• 密度：
  1.47±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  23
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  134
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  7-cyanomethyl-8-ethoxycarbonylmethylthio-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione 在 sodium methylate 作用下， 以 乙醇 为溶剂， 反应 0.25h， 以60%的产率得到7-amino-8-ethoxycarbonyl-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6H-<1,3>-thiazino-<2,3-f>-purine
  参考文献：
  名称：

  7,8-Disubstituted [1,3]-thiazino-[2,3-f]-purine derivatives

  摘要：

  7-Cyanomethyl-8-ethoxycarbonylmethylthio- (3a), 7-cyanomethyl-8-cyanomethylthio- (3b), and 7-ethoxycarbonylmethyl-8-ethoxycarbonylmethylthio-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (3c) afforded 7-amino-8-ethoxycarbonyl-(5), 7-amino-8-cyano- (6), and 8-ethoxycarbonyl-7-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6H-[1,3]-thiazino-[2,3-f]-purine (7), respectively, on intramolecular Claisen-type condensation.

  DOI：

  10.1007/bf00810022
• 作为产物：
  描述：

  8-mercapto-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione 在 sodium hydride 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.67h， 生成 7-cyanomethyl-8-ethoxycarbonylmethylthio-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
  参考文献：
  名称：

  7,8-Disubstituted [1,3]-thiazino-[2,3-f]-purine derivatives

  摘要：

  7-Cyanomethyl-8-ethoxycarbonylmethylthio- (3a), 7-cyanomethyl-8-cyanomethylthio- (3b), and 7-ethoxycarbonylmethyl-8-ethoxycarbonylmethylthio-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (3c) afforded 7-amino-8-ethoxycarbonyl-(5), 7-amino-8-cyano- (6), and 8-ethoxycarbonyl-7-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6H-[1,3]-thiazino-[2,3-f]-purine (7), respectively, on intramolecular Claisen-type condensation.

  DOI：

  10.1007/bf00810022

文献信息

• 7,8-Disubstituted [1,3]-thiazino-[2,3-f]-purine derivatives
  作者：Dušan Hesek、Alfonz Rybár

  DOI：10.1007/bf00810022

  日期：1993.11

  7-Cyanomethyl-8-ethoxycarbonylmethylthio- (3a), 7-cyanomethyl-8-cyanomethylthio- (3b), and 7-ethoxycarbonylmethyl-8-ethoxycarbonylmethylthio-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (3c) afforded 7-amino-8-ethoxycarbonyl-(5), 7-amino-8-cyano- (6), and 8-ethoxycarbonyl-7-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6H-[1,3]-thiazino-[2,3-f]-purine (7), respectively, on intramolecular Claisen-type condensation.