1-{(2R,4S,5R)-4-(tert-Butyl-dimethyl-silanyloxy)-5-[(R)-5-((1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-aza-tricyclo[5.2.1.01,5]decane-4-carbonyl)-4,5-dihydro-isoxazol-3-yl]-tetrahydro-furan-2-yl}-5-methyl-1H-pyrimidine-2,4-dione | 210910-01-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 1-{(2R,4S,5R)-4-(tert-Butyl-dimethyl-silanyloxy)-5-[(R)-5-((1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-aza-tricyclo[5.2.1.01,5]decane-4-carbonyl)-4,5-dihydro-isoxazol-3-yl]-tetrahydro-furan-2-yl}-5-methyl-1H-pyrimidine-2,4-dione
• CAS: 210910-01-3
• 化学式: C₂₉H₄₄N₄O₈SSi
• 分子量: 636.842
• InChiKey: AJAMPKIXVCXAAK-FZKOOZGPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.03
• 重原子数：
  43.0
• 可旋转键数：
  5.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  149.36
• 氢给体数：
  1.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  1-{(2R,4S,5R)-4-(tert-Butyl-dimethyl-silanyloxy)-5-[(R)-5-((1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-aza-tricyclo[5.2.1.01,5]decane-4-carbonyl)-4,5-dihydro-isoxazol-3-yl]-tetrahydro-furan-2-yl}-5-methyl-1H-pyrimidine-2,4-dione 在 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 以100%的产率得到(R)-3-[(2R,3S,5R)-3-(tert-Butyl-dimethyl-silanyloxy)-5-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-2-yl]-4,5-dihydro-isoxazole-5-carboxylic acid
  参考文献：
  名称：

  Design and synthesis of isoxazole and isoxazoline linkage for replacement of nucleotide phosphodiester

  摘要：

  Synthetic routes for oligonucleotides which have isoxazoline or isoxazole linkage have been developed, and di- and tri-nucleotides with thymine bases have been prepared. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00210-8
• 作为产物：
  描述：

  (R)-(-)-丙烯酰-2,10-樟脑磺内酰胺 、 在 sodium hypochlorite 作用下， 以 二氯甲烷 为溶剂， 以72%的产率得到1-{(2R,4S,5R)-4-(tert-Butyl-dimethyl-silanyloxy)-5-[(R)-5-((1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-aza-tricyclo[5.2.1.01,5]decane-4-carbonyl)-4,5-dihydro-isoxazol-3-yl]-tetrahydro-furan-2-yl}-5-methyl-1H-pyrimidine-2,4-dione
  参考文献：
  名称：

  Design and synthesis of isoxazole and isoxazoline linkage for replacement of nucleotide phosphodiester

  摘要：

  Synthetic routes for oligonucleotides which have isoxazoline or isoxazole linkage have been developed, and di- and tri-nucleotides with thymine bases have been prepared. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00210-8