Acetic acid (2R,3S,5R)-2-acetoxymethyl-5-[5-(2,2-dicyano-vinyl)-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl]-tetrahydro-furan-3-yl ester | 911843-43-1

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘧啶核苷
• 英文名称: Acetic acid (2R,3S,5R)-2-acetoxymethyl-5-[5-(2,2-dicyano-vinyl)-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl]-tetrahydro-furan-3-yl ester
• 英文别名: 3',5'-Di-O-acetyl-2'-deoxy-5-(2,2-dicyanoethenyl)uridine；[(2R,3S,5R)-3-acetyloxy-5-[5-(2,2-dicyanoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
• CAS: 911843-43-1
• 化学式: C₁₇H₁₆N₄O₇
• 分子量: 388.337
• InChiKey: BRIBTWAXNWIDQV-RRFJBIMHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  28
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  159
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  Acetic acid (2R,3S,5R)-2-acetoxymethyl-5-[5-(2,2-dicyano-vinyl)-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl]-tetrahydro-furan-3-yl ester 、 2-溴硫代苯酚 、 丙二腈 在 三乙胺 作用下， 以 乙醇 为溶剂， 以88%的产率得到((2R,3S,5R)-3-acetoxy-5-(3-(6-((2-bromophenyl)thio)-5-cyanonicotinoyl)ureido)tetrahydrofuran-2-yl)methyl acetate
  参考文献：
  名称：

  吡啶-脲杂化物的新制备及其结构阐明

  摘要：

  AbstractA mechanistically unique and serendipitously discovered reaction providing a variety of pyridine–urea hybrids via the thiophenol‐initiated uracil ring opening and pyridine ring‐forming process was reported. The identification process of the hybrids and the pathway through which they were formed were also briefly described. © 2009 Wiley Periodicals, Inc. Heteroatom Chem 20:362–368, 2009; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20560

  DOI：

  10.1002/hc.20560

文献信息

• A novel preparation of pyridine–urea hybrids and elucidation of their structures
  作者：Xuesen Fan、Dong Feng、Xia Wang、Yingying Qu、Xinying Zhang

  DOI：10.1002/hc.20560

  日期：——

  AbstractA mechanistically unique and serendipitously discovered reaction providing a variety of pyridine–urea hybrids via the thiophenol‐initiated uracil ring opening and pyridine ring‐forming process was reported. The identification process of the hybrids and the pathway through which they were formed were also briefly described. © 2009 Wiley Periodicals, Inc. Heteroatom Chem 20:362–368, 2009; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20560