4-amino-7-(tert-butyloxycarbonylamino)-5-methoxy-8-(6-methoxyhexyl)-1H-pyrido[4,3-d]pyrimidin-2-one | 914929-63-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 英文名称: 4-amino-7-(tert-butyloxycarbonylamino)-5-methoxy-8-(6-methoxyhexyl)-1H-pyrido[4,3-d]pyrimidin-2-one
• 英文别名: tert-butyl N-[4-amino-5-methoxy-8-(6-methoxyhexyl)-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl]carbamate
• CAS: 914929-63-8
• 化学式: C₂₀H₃₁N₅O₅
• 分子量: 421.497
• InChiKey: RSEXEPNPHPCBTM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  30
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  137
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-amino-7-(tert-butyloxycarbonylamino)-5-methoxy-8-(6-methoxyhexyl)-1H-pyrido[4,3-d]pyrimidin-2-one 在 氢溴酸 、 溶剂黄146 作用下， 反应 4.0h， 以92%的产率得到4,7-diamino-8-(6-acetoxyhexyl)-1H,6H-pyrido[4,3-d]pyrimidine-2,5-dione
  参考文献：
  名称：

  Synthesis of the G−C DNA Base Hybrid with a Functional Tail

  摘要：

  Molecules which possess the hydrogen bonding codes of both guanine and cytosine ("G-C DNA base hybrids") are known to organize in a hexagonal array both in solution and the solid state. Including an easily derivatizable functional group in the molecule allows the co-organization of virtually any species in the hexagonal periphery. Simple 5- and 6-step procedures are described for the synthesis of DNA base hybrids with tail groups which are terminated by electrophilic (primary bromide) and nucleophilic (primary alcohol) functions, respectively.

  DOI：

  10.1021/jo061304s
• 作为产物：
  描述：

  2-氨基-1-丙烯基-1,1,3-三甲腈 在 四丁基碘化铵 、 N,N-二异丙基乙胺 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 甲醇 、 乙二醇二甲醚 、 二氯甲烷 为溶剂， 反应 73.17h， 生成 4-amino-7-(tert-butyloxycarbonylamino)-5-methoxy-8-(6-methoxyhexyl)-1H-pyrido[4,3-d]pyrimidin-2-one
  参考文献：
  名称：

  Synthesis of the G−C DNA Base Hybrid with a Functional Tail

  摘要：

  Molecules which possess the hydrogen bonding codes of both guanine and cytosine ("G-C DNA base hybrids") are known to organize in a hexagonal array both in solution and the solid state. Including an easily derivatizable functional group in the molecule allows the co-organization of virtually any species in the hexagonal periphery. Simple 5- and 6-step procedures are described for the synthesis of DNA base hybrids with tail groups which are terminated by electrophilic (primary bromide) and nucleophilic (primary alcohol) functions, respectively.

  DOI：

  10.1021/jo061304s