7-[(2-methanesulfonyloxy-2-phenyl)ethyl]theophylline | 309942-99-2

• 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-[(2-methanesulfonyloxy-2-phenyl)ethyl]theophylline
• 英文别名: 7-(2-mesyloxy-2-phenylethyl)theophylline；[2-(1,3-Dimethyl-2,6-dioxopurin-7-yl)-1-phenylethyl] methanesulfonate
• CAS: 309942-99-2
• 化学式: C₁₆H₁₈N₄O₅S
• 分子量: 378.409
• InChiKey: XJYVYRCXVYQBLX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  110
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  7-[(2-methanesulfonyloxy-2-phenyl)ethyl]theophylline 在 ammonium hydroxide 作用下， 以 1,4-二氧六环 为溶剂， 以40%的产率得到7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-1,2,3,6-tetrahydro-6-imino-2-oxo-7H-purine
  参考文献：
  名称：

  Reaction of 7-(2-Mesyloxy-2-phenylethyl)theophylline with Amines: Synthesis of 1,2,3,6-Tetrahydro-6-imino-2-oxo-7 H -purine Derivatives

  摘要：

  Theophylline was converted to 7-(2-phenyl-2-methanesulfonyloxy)ethyl congener and the product was treated with ammonia or primary amines in a mixture solution of water and organic solvents. Two products were proven to be the styrene analogue and 7-(2-amino-2-phenylethyl)theophylline. The structure of the third product was elucidated as the 1,2,3,6-tetrahydro-6-imino-2-oxo-7H-purine derivatives by spectroscopic analysis including HMBC correlation and X-ray crystallography. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(00)00683-9
• 作为产物：
  描述：

  alpha-氯乙酰苯 在 吡啶 、 sodium tetrahydroborate 、 potassium carbonate 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 、 异丙醇 为溶剂， 反应 4.0h， 生成 7-[(2-methanesulfonyloxy-2-phenyl)ethyl]theophylline
  参考文献：
  名称：

  Reaction of 7-(2-Mesyloxy-2-phenylethyl)theophylline with Amines: Synthesis of 1,2,3,6-Tetrahydro-6-imino-2-oxo-7 H -purine Derivatives

  摘要：

  Theophylline was converted to 7-(2-phenyl-2-methanesulfonyloxy)ethyl congener and the product was treated with ammonia or primary amines in a mixture solution of water and organic solvents. Two products were proven to be the styrene analogue and 7-(2-amino-2-phenylethyl)theophylline. The structure of the third product was elucidated as the 1,2,3,6-tetrahydro-6-imino-2-oxo-7H-purine derivatives by spectroscopic analysis including HMBC correlation and X-ray crystallography. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(00)00683-9

文献信息

• Reaction of 7-(2-Mesyloxy-2-phenylethyl)theophylline with Amines: Synthesis of 1,2,3,6-Tetrahydro-6-imino-2-oxo-7 H -purine Derivatives
  作者：Shigetada Kozai、Kyoko Ogimoto、Tokumi Maruyama

  DOI：10.1016/s0040-4020(00)00683-9

  日期：2000.9

  Theophylline was converted to 7-(2-phenyl-2-methanesulfonyloxy)ethyl congener and the product was treated with ammonia or primary amines in a mixture solution of water and organic solvents. Two products were proven to be the styrene analogue and 7-(2-amino-2-phenylethyl)theophylline. The structure of the third product was elucidated as the 1,2,3,6-tetrahydro-6-imino-2-oxo-7H-purine derivatives by spectroscopic analysis including HMBC correlation and X-ray crystallography. (C) 2000 Elsevier Science Ltd. All rights reserved.