S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-fluoroethanethioate | 485-13-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-fluoroethanethioate
• CAS: 485-13-2
• 化学式: C₂₃H₃₇FN₇O₁₇P₃S
• 分子量: 827.6
• InChiKey: MXORLDKQFQCTLP-UHFFFAOYSA-N

物化性质

• 密度：
  1.92±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -5.2
• 重原子数：
  52
• 可旋转键数：
  21
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  389
• 氢给体数：
  9
• 氢受体数：
  23

文献信息

• METHODS FOR THE SITE-SELECTIVE INTRODUCTION OF HALOGEN INTO NATURAL PRODUCTS
  申请人：CHANG Michelle C.Y.

  公开号：US20160201095A1

  公开（公告）日：2016-07-14

  Organohalides (e.g., organofluorides) represent a rapidly expanding proportion of molecules used in pharmaceuticals, diagnostics, agrochemicals, and materials. The present invention exploits the naturally occurring acetate condensation pathway as a means of introducing halogenated building blocks into natural product scaffolds. In an exemplary embodiment, the invention provides a pathway involving at least one polyketide synthase system and utilizes haloacetate or a haloacetate synthon (e.g., halomalonate) to incorporate an organohalide into the polyketide backbone in vitro. In an exemplary embodiment, the invention provides an analogous method for site-selective introduction of haloacetate or a synthon into polyketide products in vivo. The present invention expands the scope of existing chemical methods for producing halogenated natural product scaffolds such as complex halogenated natural products.

  有机卤化物（例如有机氟化物）代表了在制药、诊断、农业化学品和材料中使用的分子的快速扩展比例。本发明利用自然存在的醋酸酯缩合途径作为将卤代建筑块引入天然产物支架的手段。在一个示例实施方式中，该发明提供了一个涉及至少一个聚酮合成酶系统的途径，并利用卤代醋酸盐或卤代醋酸盐合成物（例如卤代马来酸盐）在体外将有机卤化物并入聚酮骨架中。在一个示例实施方式中，该发明提供了一种类似的方法，用于在体内选择性地引入卤代醋酸盐或合成物到聚酮产品中。本发明扩展了现有化学方法的范围，用于生产卤代天然产物支架，例如复杂的卤代天然产物。
• US9944967B2
  申请人：——

  公开号：US9944967B2

  公开（公告）日：2018-04-17