1,7-dimethyl-6-sulfinyl-1,3,6,7(9)-tetrahydro-purin-2-one | 14156-64-0

• 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: 1,7-dimethyl-6-sulfinyl-1,3,6,7(9)-tetrahydro-purin-2-one
• 英文别名: 6-Thio-theophyllin-S-oxid；1,3-Dimethyl-6-sulfinyl-1,3,6,7-tetrahydro-2H-purin-2-one；1,3-dimethyl-6-sulfinyl-7H-purin-2-one
• CAS: 14156-64-0；62006-25-1
• 化学式: C₇H₈N₄O₂S
• 分子量: 212.232
• InChiKey: LHSJEJDALOWZHU-UHFFFAOYSA-N

物化性质

• 熔点：
  241-245 °C
• 沸点：
  470.1±37.0 °C(Predicted)
• 密度：
  1.67±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  14
• 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：
  70.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1,7-dimethyl-6-sulfinyl-1,3,6,7(9)-tetrahydro-purin-2-one 以 甲醇 、 丙酮 为溶剂， 反应 0.08h， 生成 茶碱
  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

文献信息

• Comparison of the mass spectra of 6-thiotheophyllines and 6-sulfinytheophyllines
  作者：Felix Bergmann、Miriam Rahat、Arie Frank、Joseph Deutsch

  DOI：10.1002/oms.1210171107

  日期：1982.11

  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.