1,3-dimethyl-3,7(9)-dihydro-purine-2,6-dithione S⁶-oxide | 84959-31-9

• 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-3,7(9)-dihydro-purine-2,6-dithione S⁶-oxide
• 英文别名: 1,3-dimethyl-6-sulfinyl-1,3,6,7(9)-tetrahydro-purine-2-thione
• CAS: 84959-31-9
• 化学式: C₇H₈N₄OS₂
• 分子量: 228.299
• InChiKey: IHHCNGGYUJAFAR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.71
• 重原子数：
  14.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  55.61
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1,3-dimethyl-3,7(9)-dihydro-purine-2,6-dithione S⁶-oxide 以 甲醇 、 氯仿 为溶剂， 反应 0.08h， 生成 2-thio-Theophylline
  参考文献：
  名称：

  Comparison of the mass spectra of 6-thiotheophyllines and 6-sulfinytheophyllines

  摘要：

  AbstractUnder electron impact, 6‐thiotheophyllines eliminate various fragments from the pyrimidine moiety. In a retro Diels‐Alder reaction, they lose the fragment XCNCH3 from positions 1 and 2 of the pyrimidine ring. In 6‐sulfinyltheophyllines, the sulfinyl group is the main target for fragmentation; it can lose either oxygen or sulfur, and the abundance of [M—16]+ and [M—32]+ is much higher than the abundance of the molecular ion. Elimination of the sulfur atom of the 6‐sulfinyl substituent, with retention of its oxygen, may be explained by intermediate formation of a ring. All further fragmentations of the 6‐sulfinyl derivatives proceed by a primary loss of oxygen or sulfur, followed by elimination of fragments from the pyrimidine moiety, similar to the primary processes, observed in the mass spectra of the 6‐thiotheophyllines.

  DOI：

  10.1002/oms.1210171107