N-[1-(8-Ethoxy-8-oxo-1,7,9-trioxa-4-thia-8λ5-phospha-spiro[4.5]dec-2-yl)-2-oxo-1,2-dihydro-pyrimidin-4-yl]-acetamide | 191858-04-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N-[1-(8-Ethoxy-8-oxo-1,7,9-trioxa-4-thia-8λ5-phospha-spiro[4.5]dec-2-yl)-2-oxo-1,2-dihydro-pyrimidin-4-yl]-acetamide
• CAS: 191858-04-5
• 化学式: C₁₃H₁₈N₃O₇PS
• 分子量: 391.342
• InChiKey: IHRRDLIMWZBPIH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.35
• 重原子数：
  25.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  117.98
• 氢给体数：
  1.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  N-[1-(8-Ethoxy-8-oxo-1,7,9-trioxa-4-thia-8λ5-phospha-spiro[4.5]dec-2-yl)-2-oxo-1,2-dihydro-pyrimidin-4-yl]-acetamide 在 氨 、 sodium iodide 作用下， 生成 4-Amino-1-(8-hydroxy-8-oxo-1,7,9-trioxa-4-thia-8λ⁵-phospha-spiro[4.5]dec-2-yl)-1H-pyrimidin-2-one; compound with ammonia
  参考文献：
  名称：

  Constrained analogues of 2′-nor cyclic nucleoside monophosphates

  摘要：

  The synthesis of constrained analogues of 2'-nor-cyclic nucleosides monophosphates containing a thiomethylene tether was readily accomplished from the oxathiolane intermediate 4. The uracil, cytosine, and 5-bromocytosine spirophosphate analogues 22, 16, and 25 were inhibitory to HCMV replication in Flow 2002 cells. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00245-x
• 作为产物：
  描述：

  (4-Chloro-phenyl)-carbamic acid 2,2-bis-(tert-butyl-dimethyl-silanyloxymethyl)-[1,3]oxathiolan-5-yl ester 在 碘代三甲硅烷 、 四丁基氟化铵 、 溶剂黄146 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 N-[1-(8-Ethoxy-8-oxo-1,7,9-trioxa-4-thia-8λ5-phospha-spiro[4.5]dec-2-yl)-2-oxo-1,2-dihydro-pyrimidin-4-yl]-acetamide
  参考文献：
  名称：

  Constrained analogues of 2′-nor cyclic nucleoside monophosphates

  摘要：

  The synthesis of constrained analogues of 2'-nor-cyclic nucleosides monophosphates containing a thiomethylene tether was readily accomplished from the oxathiolane intermediate 4. The uracil, cytosine, and 5-bromocytosine spirophosphate analogues 22, 16, and 25 were inhibitory to HCMV replication in Flow 2002 cells. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00245-x