5-bromo-N2-[(dimethylamino)methylene]isocytosine | 1418268-92-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 5-bromo-N2-[(dimethylamino)methylene]isocytosine
• CAS: 1418268-92-4
• 化学式: C₇H₉BrN₄O
• 分子量: 245.079
• InChiKey: JWFPIFMKQRHLOH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.75
• 重原子数：
  13.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  61.35
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  5-bromo-N2-[(dimethylamino)methylene]isocytosine 、 苯甲醇 在 偶氮二甲酸二异丙酯 、 三苯基膦 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.5h， 以80%的产率得到4-(benzyloxy)-5-bromo-N2-[(dimethylamino)methylene]isocytosine
  参考文献：
  名称：

  Synthetic Routes to a Series of Proximal and Distal 2′-Deoxy Fleximers

  摘要：

  Two series of innovative 2'-deoxy nucleoside analogues have been designed where the nucleobase has been split into its imidazole and pyrimidine subunits. This structural modification serves to introduce flexibility into the nucleobase scaffold while still retaining the elements required for recognition. The synthetic efforts to realize these analogues are described within.

  DOI：

  10.1055/s-0032-1316791
• 作为产物：
  描述：

  2-氨基-5-溴-4-羟基嘧啶 、 N,N-二甲基甲酰胺二甲基缩醛 以 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 以60%的产率得到5-bromo-N2-[(dimethylamino)methylene]isocytosine
  参考文献：
  名称：

  Synthetic Routes to a Series of Proximal and Distal 2′-Deoxy Fleximers

  摘要：

  Two series of innovative 2'-deoxy nucleoside analogues have been designed where the nucleobase has been split into its imidazole and pyrimidine subunits. This structural modification serves to introduce flexibility into the nucleobase scaffold while still retaining the elements required for recognition. The synthetic efforts to realize these analogues are described within.

  DOI：

  10.1055/s-0032-1316791