1,3,7-trimethylpyrimido<5,4-g>pteridine-2,4,6,8(1H,3H,7H,9H)-tetrone-5-oxide | 174873-62-2

• 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: 1,3,7-trimethylpyrimido<5,4-g>pteridine-2,4,6,8(1H,3H,7H,9H)-tetrone-5-oxide
• 英文别名: 1,3,7-trimethyl-5-oxido-9H-pyrimido[5,4-g]pteridin-5-ium-2,4,6,8-tetrone
• CAS: 174873-62-2
• 化学式: C₁₁H₁₀N₆O₅
• 分子量: 306.238
• InChiKey: SSASIWVCWHCYTL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.19
• 重原子数：
  22.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  138.69
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  1,3,7-trimethylpyrimido<5,4-g>pteridine-2,4,6,8(1H,3H,7H,9H)-tetrone-5-oxide 在 盐酸 、 N-羟基丁二酰亚胺 、 sodium hydride 、 N,N'-二环己基碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 N-[6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexyl]-2-(3,7,9-trimethyl-5-oxido-2,4,6,8-tetraoxopyrimido[5,4-g]pteridin-5-ium-1-yl)acetamide
  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：

  1,3-二甲基-6-亚氨基-5-异亚硝基尿嘧啶 、 6-氯-3-甲基-5-硝基-2,4 (1h, 3h)-嘧啶二酮 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.05h， 以35%的产率得到1,3,7-trimethylpyrimido<5,4-g>pteridine-2,4,6,8(1H,3H,7H,9H)-tetrone-5-oxide
  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