| 1048636-96-9

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物
• CAS: 1048636-96-9
• 化学式: C₃₁H₃₁N₇O₈
• 分子量: 629.629
• InChiKey: DWVZMNPDVUWSMS-LHNRFUMQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  46.0
• 可旋转键数：
  8.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  185.19
• 氢给体数：
  2.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  3'-azido-2',3',5'-trideoxy-5'-(trimethylsilyl)ethynylthymidine 、 在 copper(I) bromide dimethylsulfide complex 作用下， 以 四氢呋喃 、 水 、 叔丁醇 为溶剂， 反应 2.0h， 以76%的产率得到[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[1-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[1-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3-trimethylsilylprop-2-ynyl)oxolan-3-yl]triazol-4-yl]methyl]oxolan-3-yl]triazol-4-yl]methyl]oxolan-3-yl] benzoate
  参考文献：
  名称：

  Triazole-Linked Analogue of Deoxyribonucleic Acid (^TLDNA): Design, Synthesis, and Double-Strand Formation with Natural DNA

  摘要：

  A new triazole-linked analogue of DNA ((TL)DNA) has been designed and synthesized using click chemistry. The chain elongation reaction using copper-catalyzed Huisgen cycloaddition was successful and gave the artificial oligonucleotide that formed a stable double strand with the complementary strand of natural DNA.

  DOI：

  10.1021/ol801230k
• 作为产物：
  描述：

  (2R,3S,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-((1-((2R,3S,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-(3-(trimethylsilyl)prop-2-yn-1-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)tetrahydrofuran-3-yl benzoate 在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 反应 0.67h， 以74%的产率得到
  参考文献：
  名称：

  Triazole-Linked Analogue of Deoxyribonucleic Acid (^TLDNA): Design, Synthesis, and Double-Strand Formation with Natural DNA

  摘要：

  A new triazole-linked analogue of DNA ((TL)DNA) has been designed and synthesized using click chemistry. The chain elongation reaction using copper-catalyzed Huisgen cycloaddition was successful and gave the artificial oligonucleotide that formed a stable double strand with the complementary strand of natural DNA.

  DOI：

  10.1021/ol801230k