9-(4-fluoro-3-hydroxymethylbutyl)guanine | 206067-83-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 9-(4-fluoro-3-hydroxymethylbutyl)guanine
• 英文别名: FHBG；9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine；2-amino-9-[3-(fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
• CAS: 206067-83-6
• 化学式: C₁₀H₁₄FN₅O₂
• 分子量: 255.252
• InChiKey: CEIVUGLBKBWVAE-UHFFFAOYSA-N

物化性质

• 密度：
  1.63±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.9
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  106
• 氢给体数：
  3
• 氢受体数：
  5

安全信息

• 海关编码：
  2933990090

反应信息

• 作为产物：
  描述：

  1,1,2-乙烷三羧酸三乙酯 在 吡啶 、 盐酸 、 4-二甲氨基吡啶 、 potassium fluoride 、 sodium tetrahydroborate 、 四溴化碳 、 potassium carbonate 、 对甲苯磺酸 、 三乙胺 、 三苯基膦 、 4,7,13,16,21,24-六氧-1,10-二氮双环[8.8.8]二十六烷 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 、 乙腈 、 叔丁醇 为溶剂， 反应 55.84h， 生成 9-(4-fluoro-3-hydroxymethylbutyl)guanine
  参考文献：
  名称：

  An Improved Total Synthesis of PET HSV‐tk Gene Reporter Probe 9‐(4‐[¹⁸F]Fluoro‐3‐hydroxymethylbutyl)guanine ([¹⁸F]FHBG)

  摘要：

  An improved total synthesis of [F-18]FHBG starting from triethyl-1,1,2-ethanetricarboxylate and 2-amino-6-chloropurine is reported. [F-18]FHBG was prepared by nucleophilic Substitution of the appropriate precursor with [F-18]KF/Kryptofix 2.2.2 followed by a quick deprotection reaction and purification with a simplified Silica Sep-Pak solid-phase extraction (SPE) method in 20-25% radiochemical yield.

  DOI：

  10.1081/scc-120027717

文献信息

• Compositions and Methods for Cellular Imaging and Therapy
  申请人：Yang J. David

  公开号：US20070248537A1

  公开（公告）日：2007-10-25

  The present invention relates generally to the fields of chemistry and radionuclide imaging. More particularly, it concerns compositions, kits and methods for imaging and therapy involving N 4 compounds and derivatives.

  本发明一般涉及化学和放射性核素成像领域。更具体地，涉及涉及N4化合物及其衍生物的成分、试剂盒和成像和治疗方法。
• Poly(peptide) as a chelator: methods of manufacture and uses
  申请人：Yang J. David

  公开号：US20060246005A1

  公开（公告）日：2006-11-02

  Novel compositions for imaging that include (a) a polypeptide that includes two or more consecutive amino acids that will function to non-covalently bind valent metal ions and (2) a valent metal ion chelated to at least one of the two consecutive amino acids, are disclosed. Also disclosed are methods of imaging using these novel compositions, such as methods of imaging a tumor within a subject. Methods of synthesizing an imaging agent and kits for preparing an imaging agent are also disclosed. Methods for determining the effectiveness of a candidate substance as an imaging agent that involve conjugating or chelating the candidate substance with a polypeptide that includes two or more consecutive amino acids that will function to non-covalently bind valent metal ions.

  揭示了用于成像的新颖组合物，包括（a）包含两个或更多连续氨基酸的多肽，这些氨基酸将起到非共价结合价态金属离子的作用，以及（2）与这两个连续氨基酸中的至少一个螯合的价态金属离子。还公开了使用这些新颖组合物进行成像的方法，例如成像主体内的肿瘤的成像方法。还公开了合成成像剂的方法和用于制备成像剂的试剂盒。还公开了用于确定候选物质作为成像剂有效性的方法，该方法涉及将候选物质与包含两个或更多连续氨基酸的多肽结合或螯合，这些氨基酸将起到非共价结合价态金属离子的作用。
• [EN] COMPOUNDS AND KITS FOR PREPARING IMAGING AGENTS AND METHODS OF IMAGING<br/>[FR] COMPOSES ET KITS DE PREPARATION D'AGENTS D'IMAGERIE ET PROCEDES D'IMAGERIE
  申请人：GEN ELECTRIC

  公开号：WO2005023317A1

  公开（公告）日：2005-03-17

  Compounds that include a targeting moiety bound to a regioselective leaving group are useful for preparing imaging agents. The imaging agents can be isolated from by­products derived from the leaving group based on differences in the chemical attributes (e.g., net charge or polarity) of the molecules or physical attributes of the molecules through the use of a solid support. Methods of producing an imaging agent include the steps of providing a compound that includes a targeting moiety bound to a support via a linker group that contains a site for regioselective substitution of a detectable species, contacting the compound with a solution containing the detectable species, and recovering the imaging agent. Kits which include a first container (5) having therein a solution (31) containing a detectable species and a second container (2) having therein a compound that includes a targeting moiety bound to a support (30) via a leaving group that contains a site for regioselective substitution of the detectable species are also useful for preparing imaging agents.

  将包括与一个区域选择性离去基团结合的靶向基团的化合物用于制备成像剂是有用的。这些成像剂可以通过固体支持物来分离出来，基于分子的化学属性（例如净电荷或极性）或物理属性之间的差异，以此与离去基团衍生的副产物进行区分。制备成像剂的方法包括以下步骤：提供一个包含通过链连接基团与支持物相结合的靶向基团的化合物，该链连接基团包含一个用于区域选择性取代可检测物种的位点；将该化合物与含有可检测物种的溶液接触；并回收成像剂。还有一种用于制备成像剂的工具包，其中包括一个第一容器（5），其中含有一个含有可检测物种的溶液（31），以及一个第二容器（2），其中含有一个通过含有一个用于区域选择性取代可检测物种的离去基团的位点而与支持物（30）相结合的靶向基团的化合物。
• Ethylenedicysteine (EC)-drug conjugates, compositions and methods for tissue specific disease imaging
  申请人：Board of Regents, The University of Texas System

  公开号：US20040166058A1

  公开（公告）日：2004-08-26

  The invention provides, in a general sense, a new labeling strategy employing compounds that are are N 2 S 2 chelates conjugated to a targeting ligand, wherein the targeting ligand is a disease cell cycle targeting compound, a tumor angiogenesis targeting ligand, a tumor apoptosis targeting ligand, a disease receptor targeting ligand, amifostine, angiostatin, monoclonal antibody C225, monoclonal antibody CD31, monoclonal antibody CD40, capecitabine, COX-2, deoxycytidine, fullerene, herceptin, human serum albumin, lactose, leuteinizing hormone, pyridoxal, quinazoline, thalidomide, transferrin, or trimethyl lysine. The present invention also pertains to kits employing the compounds of interest, and methods of assessing the pharmacology of an agent of interest using the present compounds.

  该发明提供了一种新的标记策略，采用将N2S2螯合物与靶向配体结合的化合物，其中靶向配体是疾病细胞周期靶向化合物、肿瘤血管生成靶向配体、肿瘤凋亡靶向配体、疾病受体靶向配体、氨基磷酸酯、抗血管生成素、单克隆抗体C225、单克隆抗体CD31、单克隆抗体CD40、卡培他滨、COX-2、脱氧胞苷、富勒烯、赫塞汀、人血清白蛋白、乳糖、黄体生成激素、吡ridoxal、喹唑啉、沙利度胺、转铁蛋白或三甲基赖氨酸。本发明还涉及使用感兴趣的化合物的试剂盒，以及利用本发明化合物评估感兴趣药剂的药理学方法。
• N2S2 chelate-targeting ligand conjugates
  申请人：Yang J. David

  公开号：US20050129619A1

  公开（公告）日：2005-06-16

  The invention provides, in a general sense, a new labeling strategy employing compounds that are are N 2 S 2 chelates conjugated to a targeting ligand, wherein the targeting ligand is a disease cell cycle targeting compound, a tumor angiogenesis targeting ligand, a tumor apoptosis targeting ligand, a disease receptor targeting ligand, amifostine, angiostatin, monoclonal antibody C225, monoclonal antibody CD31, monoclonal antibody CD40, capecitabine, a COX-2 inhibitor, deoxycytidine, fullerene, herceptin, human serum albumin, lactose, leuteinizing hormone, pyridoxal, quinazoline, thalidomide, transferrin, or trimethyl lysine. The present invention also pertains to kits employing the compounds of interest, and methods of assessing the pharmacology of an agent of interest using the present compounds.

  该发明提供了一种新的标记策略，使用N2S2螯合物与靶向配体结合，其中靶向配体是疾病细胞周期靶向化合物、肿瘤血管生成靶向配体、肿瘤凋亡靶向配体、疾病受体靶向配体、氨磷汀、血管生成抑制素、单克隆抗体C225、单克隆抗体CD31、单克隆抗体CD40、卡培他滨、COX-2抑制剂、脱氧胞苷、富勒烯、赫塞汀、人血清白蛋白、乳糖、黄体生成激素、吡哆醛、喹唑啉、沙利度胺、转铁蛋白或三甲基赖氨酸。本发明还涉及使用感兴趣的化合物的试剂盒，以及使用本发明化合物评估感兴趣药物的药理学方法。