1-(6-methylsulfanyl-purin-9-yl)-β-D-1-deoxy-ribofuranose | 342-69-8

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘌呤核苷
• 英文名称: 1-(6-methylsulfanyl-purin-9-yl)-β-D-1-deoxy-ribofuranose
• 英文别名: 9-(2-Hydroxyethoxymethyl)-6-methylthiopurin；6-Methylthio-9-β-ribofuranosylpurin；6-Methylmercaptopurinribosid；6-Methylthioinosine；2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
• CAS: 342-69-8；13153-62-3；15397-51-0
• 化学式: C₁₁H₁₄N₄O₄S
• 分子量: 298.323
• InChiKey: ZDRFDHHANOYUTE-UHFFFAOYSA-N

物化性质

• 沸点：
  636.3±65.0 °C(Predicted)
• 密度：
  1.85±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  139
• 氢给体数：
  3
• 氢受体数：
  8

安全信息

• 安全说明：
  S22,S24/25
• WGK Germany：
  3
• 海关编码：
  29349990
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

文献信息

• [EN] NOVEL NUCLEOSIDE ANALOGS AND USE THEREOF IN THERAPEUTIC TREATMENT<br/>[FR] NOUVEAUX ANALOGUES DE NUCLÉOSIDES ET LEUR UTILISATION DANS UN TRAITEMENT THÉRAPEUTIQUE
  申请人：UNIV CORNELL

  公开号：WO2017180981A1

  公开（公告）日：2017-10-19

  The present disclosure is directed to novel nucleoside analog compounds and methods for treating diseases characterized by high expression levels of adenosine kinase (ADK).

  本公开涉及新颖的核苷类似物化合物和用于治疗表达水平高的腺苷激酶(ADK)的疾病的方法。
• Determination of log P coefficients via A RP-HPLC column
  申请人：Pfizer Products Inc.

  公开号：EP1126277A2

  公开（公告）日：2001-08-22

  This invention provides a RP-HPLC method, for the determination of logPoct values, which combines ease of operation and high accuracy, and which has been shown to work for a set of 36 molecules largely comprised of drugs. The general features of the method are: i) compound sparing (≤1 mL of a 30-50 µg/mL solution needed), ii) rapid determinations (20 minutes on average), iii) low sensitivity to impurities, iv) wide lipophilicity range (6 logPoct units), v) good accuracy, vi) excellent reproducibility. A linear free energy relationship (LFER) analysis, based on solvation parameters, shows that the method encodes the same information obtained from a shake-flask logPoct determination. The value generated via this method is referred to as ElogPoct.

  本发明提供了一种测定 logPoct 值的 RP-HPLC 方法，该方法兼具操作简便性和高准确性的特点，并已证明可用于一组 36 种分子（主要由药物组成）的测定。该方法的一般特点是：i) 节省化合物（30-50 µg/mL 的溶液只需 ≤ 1 mL）；ii) 快速测定（平均 20 分钟）；iii) 对杂质的敏感性低；iv) 亲脂性范围宽（6 logPoct 单位）；v) 精确度高；vi) 重现性好。基于溶解参数的线性自由能关系（LFER）分析表明，该方法与摇瓶 logPoct 测定所获得的信息相同。通过该方法得出的值称为 ElogPoct。
• ElogDoct:A tool for lipophilicity determination in drug discovery basic and neutral compounds
  申请人：Pfizer Products Inc.

  公开号：EP1239280A2

  公开（公告）日：2002-09-11

  A RP-HPLC method for the determination of ElogDoct values for chemical compounds from retention time of each sample of the compound using (EQ1) drop in equation. This method has been shown to be effective on a set of 90 molecules.

  利用 (EQ1) 滴入方程，通过每个化合物样品的保留时间确定化合物 ElogDoct 值的 RP-HPLC 方法。该方法已在一组 90 个分子中证明有效。
• NOVEL NUCLEOSIDE ANALOGS AND USE THEREOF IN THERAPEUTIC TREATMENT
  申请人：CORNELL UNIVERSITY

  公开号：US20190225643A1

  公开（公告）日：2019-07-25

  The present disclosure is directed to novel nucleoside analog compounds and methods for treating diseases characterized by high expression levels of adenosine kinase (ADK).
• US6548307B2
  申请人：——

  公开号：US6548307B2

  公开（公告）日：2003-04-15