2-(3,7,9-trimethyl-5-oxido-2,4,6,8-tetraoxopyrimido[5,4-g]pteridin-5-ium-1-yl)acetic acid | 174873-63-3

• 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: 2-(3,7,9-trimethyl-5-oxido-2,4,6,8-tetraoxopyrimido[5,4-g]pteridin-5-ium-1-yl)acetic acid
• CAS: 174873-63-3
• 化学式: C₁₃H₁₂N₆O₇
• 分子量: 364.274
• InChiKey: BRCLDMMWXUSZEA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.64
• 重原子数：
  26.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  165.13
• 氢给体数：
  1.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  2-(3,7,9-trimethyl-5-oxido-2,4,6,8-tetraoxopyrimido[5,4-g]pteridin-5-ium-1-yl)acetic acid 在 N-羟基丁二酰亚胺 、 氢气 、 N,N'-二环己基碳二亚胺 、 苯酚 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Sysnthesis and DNA Photo-cleaving Activity of Novel Heterocyciclic N-oxide - Acridine Hybrid Molecules

  摘要：

  The novel DNA photo-cleaver consisting of the heterocyclic N-oxide, which is an efficient photochemical generator of hydroxyl radicals, an acridine intercalator, and an amide-type methylene linker was designed and synthesized. The preliminary DNA strand-breakage study of the hybrid compounds demonstrated that the DNA photo-cleaving activity of the parent heterocyclic N-oxide increased by linking with the acridine intercalator.

  DOI：

  10.3987/com-94-s2
• 作为产物：
  描述：

  6-氯-3-甲基-5-硝基-2,4 (1h, 3h)-嘧啶二酮 在 盐酸 、 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.05h， 生成 2-(3,7,9-trimethyl-5-oxido-2,4,6,8-tetraoxopyrimido[5,4-g]pteridin-5-ium-1-yl)acetic acid
  参考文献：
  名称：

  Sysnthesis and DNA Photo-cleaving Activity of Novel Heterocyciclic N-oxide - Acridine Hybrid Molecules

  摘要：

  The novel DNA photo-cleaver consisting of the heterocyclic N-oxide, which is an efficient photochemical generator of hydroxyl radicals, an acridine intercalator, and an amide-type methylene linker was designed and synthesized. The preliminary DNA strand-breakage study of the hybrid compounds demonstrated that the DNA photo-cleaving activity of the parent heterocyclic N-oxide increased by linking with the acridine intercalator.

  DOI：

  10.3987/com-94-s2