5H-嘌呤-6-基氰硫基酸酯 | 19447-73-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 中文名称: 5H-嘌呤-6-基氰硫基酸酯
• 英文名称: 6-thiocyanato-9H-purine
• 英文别名: 6-thiocyanato-7(9)H-purine；Thiocyanic acid, 1H-purin-6-yl ester；7H-purin-6-yl thiocyanate
• CAS: 19447-73-5
• 化学式: C₆H₃N₅S
• 分子量: 177.189
• InChiKey: GBTKKUANKIRQOM-UHFFFAOYSA-N

物化性质

• 沸点：
  326.7±52.0 °C(Predicted)
• 密度：
  1.73±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  104
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  溴甲苯 、 5H-嘌呤-6-基氰硫基酸酯 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以43%的产率得到9-benzyl-6-thiocyanato-9H-purine
  参考文献：
  名称：

  Celik, Guelay Dilek; Disli, A Ali; Oener, Yagmur, Chemical and Pharmaceutical Bulletin, 2012, vol. 60, # 5, p. 578 - 582

  摘要：

  DOI：
• 作为产物：
  描述：

  6-氯嘌呤 在 甲醇 、 potassium thioacyanate 作用下， 生成 5H-嘌呤-6-基氰硫基酸酯
  参考文献：
  名称：

  Condensed Pyrimidine Systems. XX. Purines Related to 6-Mercaptopurine and Thioguanine

  摘要：

  DOI：

  10.1021/ja01517a030

文献信息

• Quantitative Gas-Solid Reactions with ClCN and BrCN: Synthesis of Cyanamides, Cyanates, Thiocyanates, and Their Derivatives
  作者：Gerd Kaupp、Jens Schmeyers、Jürgen Boy

  DOI：10.1002/(sici)1521-3765(19981204)4:12<2467::aid-chem2467>3.0.co;2-d

  日期：1998.12.4

  Gas-solid reaction techniques allow quantitative cyanations with ClCN and BrCN. Three primary and four secondary cyanamides, a cyanimide, four cyanates, and four thiocyanates were all prepared as solids in 100% yield from solid anilines, benzimidazoles, imides, phenolates, and thiolates, respectively. Intramolecular solid-state reactions of cyanated o-aminophenol and of cyanated hydrazides gave heterocyclic compounds. When comparable reactions were performed in solution the reported product yields were considerably less than 100 % in all cases. The reasons for the success of the environmentally benign solid-state syntheses are discussed in terms of phase rebuilding, phase transformation, and crystal disintegration. Atomic force microscopy (AFM) of selected systems indicates the occurrence of long-range molecular movements which are governed by the crystal packing. This is evident from the obvious correlations between the molecular movements and the known crystal packing data, A new type of geometric surface feature, a rectangular and a rhombic depression which resembles a swimming-pool basin, was found in the cyanation of o-aminophenol and benzohydrazide.
• Oligomer-Nucleoside Phosphate Conjugates
  申请人：Ren Zhongxu

  公开号：US20100286084A1

  公开（公告）日：2010-11-11

  The invention provides small molecule drugs that are chemically modified by covalent attachment of a water soluble, non-peptidic oligomer. The conjugates of the invention, when administered by any of a number of administration routes, exhibits advantages over previously administered compounds.
• OLIGOMER-NUCLEOSIDE PHOSPHATE CONJUGATES
  申请人：NEKTAR THERAPEUTICS

  公开号：US20140371168A1

  公开（公告）日：2014-12-18

  The invention provides small molecule drugs that are chemically modified by covalent attachment of a water soluble, non-peptidic oligomer. The conjugates of the invention, when administered by any of a number administration routes, exhibits advantages over previously administered compounds.
• US8741858B2
  申请人：——

  公开号：US8741858B2

  公开（公告）日：2014-06-03
• US9365604B2
  申请人：——

  公开号：US9365604B2

  公开（公告）日：2016-06-14