1-((2S,3aR,9aS)-5,5,7,7-Tetraisopropyl-3-methylene-tetrahydro-1,4,6,8-tetraoxa-5,7-disila-cyclopentacycloocten-2-yl)-4-[1,2,4]triazol-1-yl-1H-pyrimidin-2-one | 160946-71-4

• 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: 1-((2S,3aR,9aS)-5,5,7,7-Tetraisopropyl-3-methylene-tetrahydro-1,4,6,8-tetraoxa-5,7-disila-cyclopentacycloocten-2-yl)-4-[1,2,4]triazol-1-yl-1H-pyrimidin-2-one
• CAS: 160946-71-4
• 化学式: C₂₄H₃₉N₅O₅Si₂
• 分子量: 533.775
• InChiKey: MZEGJVVTJWCPKZ-WWNPGLIZSA-N

物化性质

• 沸点：
  568.2±60.0 °C(predicted)
• 密度：
  1.23±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.23
• 重原子数：
  36.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  102.52
• 氢给体数：
  0.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  1-((2S,3aR,9aS)-5,5,7,7-Tetraisopropyl-3-methylene-tetrahydro-1,4,6,8-tetraoxa-5,7-disila-cyclopentacycloocten-2-yl)-4-[1,2,4]triazol-1-yl-1H-pyrimidin-2-one 在 ammonium hydroxide 、 四丁基氟化铵 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 反应 1.5h， 生成 2'-deoxy-2'-methylene-β-L-cytidine
  参考文献：
  名称：

  Synthesis of 1-β-L-Arabinofuranosylcytosine (β-L-Ara-C) and 2′-Deoxy-2′-methylene-β-L-cytidine (β-L-DMDC) as Potential Antineoplastic Agents

  摘要：

  1-beta-L-Arabinofuranosylcytosine (beta-L-Ara-C, 7) and 2'-deoxy-2'-methylene-beta-L-cytidine (beta-L-DMDC, 14) have been synthesized via a multi-step synthesis from L-arabinose. These compounds were tested in vitro against L1210, P388, Sarcoma 180, and CEM cells, and found not to be active at a concentration up to 100 mu M. beta-L-Ara-C and beta-L-DMDC were also tested against HSV-1 and HSV-2 and yielded ID50 values of >100 mu M.

  DOI：

  10.1080/15257779408010669
• 作为产物：
  描述：

  1-(β-L-arabinofuranosyl)uracil 在 chromium(VI) oxide 、 乙酸酐 、 sodium hydride 、 4-氯苯基二氯磷酸酯 作用下， 以 吡啶 、 二甲基亚砜 为溶剂， 反应 123.0h， 生成 1-((2S,3aR,9aS)-5,5,7,7-Tetraisopropyl-3-methylene-tetrahydro-1,4,6,8-tetraoxa-5,7-disila-cyclopentacycloocten-2-yl)-4-[1,2,4]triazol-1-yl-1H-pyrimidin-2-one
  参考文献：
  名称：

  Synthesis of 1-β-L-Arabinofuranosylcytosine (β-L-Ara-C) and 2′-Deoxy-2′-methylene-β-L-cytidine (β-L-DMDC) as Potential Antineoplastic Agents

  摘要：

  1-beta-L-Arabinofuranosylcytosine (beta-L-Ara-C, 7) and 2'-deoxy-2'-methylene-beta-L-cytidine (beta-L-DMDC, 14) have been synthesized via a multi-step synthesis from L-arabinose. These compounds were tested in vitro against L1210, P388, Sarcoma 180, and CEM cells, and found not to be active at a concentration up to 100 mu M. beta-L-Ara-C and beta-L-DMDC were also tested against HSV-1 and HSV-2 and yielded ID50 values of >100 mu M.

  DOI：

  10.1080/15257779408010669