3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5,10-trioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10lambda5-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile | 198822-77-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5,10-trioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10lambda5-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile
• 英文别名: 3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5,10-trioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10λ5-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile
• CAS: 198822-77-4
• 化学式: C₁₇H₂₂N₃O₉P
• 分子量: 443.35
• InChiKey: NWWHHWQPIKUBJY-UPXMXLLKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.6
• 重原子数：
  30
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  146
• 氢给体数：
  1
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5,10-trioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10lambda5-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile 在 吡啶 、 甲酸 、 氨 作用下， 生成 (2R,3R,4S,5R)-3,4,8-Trihydroxy-8-oxo-7,9,17-trioxa-1,14-diaza-8λ⁵-phospha-tricyclo[10.3.1.1^2,5]heptadec-12(16)-ene-13,15-dione
  参考文献：
  名称：

  Chemical Synthesis and Conformational Properties of a New Cyclouridylic Acid Having an Ethylene Bridge between the Uracil 5-Position and 5‘-Phosphate Group

  摘要：

  DOI：

  10.1021/jo951756x
• 作为产物：
  描述：

  2-[1-[(3aR,4R,6R,6aR)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]acetonitrile 在 四氮唑 、 叔丁基过氧化氢 、 sodium hydroxide 、 dimethyl sulfide borane 、 三氟乙酸 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 为溶剂， 反应 40.0h， 生成 3-[[(1R,13R,14R,18R)-16,16-dimethyl-3,5,10-trioxo-9,11,15,17,19-pentaoxa-2,4-diaza-10lambda5-phosphatetracyclo[11.5.1.12,6.014,18]icos-6(20)-en-10-yl]oxy]propanenitrile
  参考文献：
  名称：

  Chemical Synthesis and Conformational Properties of a New Cyclouridylic Acid Having an Ethylene Bridge between the Uracil 5-Position and 5‘-Phosphate Group

  摘要：

  DOI：

  10.1021/jo951756x

文献信息

• Synthesis and Properties of Conformationally Rigid Cyclouridylic Acids Having Covalent Bonding Linkers Between the Uracil 5-Position and the 5′-Phosphate Group
  作者：Kohji Seio、Osamu Kurasawa、Takeshi Wada、Kensaku Sakamoto、Shigeyuki Yokoyama、M. Sekinea

  DOI：10.1080/07328319708006125

  日期：1997.7

  Conformationally rigid cyclouridylic acid derivatives 2 and 3 having ethylene and propylene bridges, respectively, between the uracil 5-position and the 5'-phosphate group were synthesized. These intramolecularly cyclized compounds have predominantly the ribose pucker of C3'-endo and the g+ orientation around the C4'-C5' bond.
• Chemical Synthesis and Conformational Properties of a New Cyclouridylic Acid Having an Ethylene Bridge between the Uracil 5-Position and 5‘-Phosphate Group
  作者：Kohji Seio、Takeshi Wada、Kensaku Sakamoto、Shigeyuki Yokoyama、Mitsuo Sekine

  DOI：10.1021/jo951756x

  日期：1996.1.1