1,3-dimethyl isoguanine

• 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: 1,3-dimethyl isoguanine
• 英文别名: 6-Imino-1,3-dimethyl-6,9-dihydro-1H-purin-2(3H)-one；6-imino-1,3-dimethyl-7H-purin-2-one
• 化学式: C₇H₉N₅O
• 分子量: 179.181
• InChiKey: SZMYTAKQGWDBJI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  76.1
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1,3-dimethyl isoguanine 在 盐酸 作用下， 反应 24.0h， 以4 mg的产率得到茶碱
  参考文献：
  名称：

  Isolation and Characterization of 1,3-Dimethylisoguanine from the Bermudian Sponge Amphimedon viridis

  摘要：

  The new compound 1,3-dimethylisoguanine has been isolated and characterized from the Bermudian sponge Amphimedon viridis. Chemical conversion of the natural product to theophylline and 2D NMR methods were used to determine the position of the methyl groups on the purine ring. Analysis of the mass spectral fragmentation pattern allowed assignment of the purine ring as isoguanine.

  DOI：

  10.1021/np970015j

文献信息

• Isolation and Characterization of 1,3-Dimethylisoguanine from the Bermudian Sponge <i>Amphimedon viridis</i>
  作者：Scott S. Mitchell、Andy B. Whitehill、Henry G. Trapido-Rosenthal、Chris M. Ireland

  DOI：10.1021/np970015j

  日期：1997.7.1

  The new compound 1,3-dimethylisoguanine has been isolated and characterized from the Bermudian sponge Amphimedon viridis. Chemical conversion of the natural product to theophylline and 2D NMR methods were used to determine the position of the methyl groups on the purine ring. Analysis of the mass spectral fragmentation pattern allowed assignment of the purine ring as isoguanine.