5-(3,7-二甲基-2,6-二氧代嘌呤-1-基)戊酸 | 38975-44-9

• 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: 5-(3,7-二甲基-2,6-二氧代嘌呤-1-基)戊酸
• 英文名称: 3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-purine-2,6-dione
• 英文别名: 1-(4-carboxybutyl)-3,7-dimethylxanthine；3,7-dimethyl-1-(4-carboxybutyl)xanthine；pentoxifylline；5-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-purin-1-yl)-pentanoic acid；1-(4-Carboxybutyl)-3,7-dimethylxanthin；1-(4'-Carboxybutyl)-3,7-dimethylxanthine；5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid
• CAS: 38975-44-9
• 化学式: C₁₂H₁₆N₄O₄
• 分子量: 280.283
• InChiKey: JDMFPLGXRUJOTC-UHFFFAOYSA-N

物化性质

• 熔点：
  201 - 203°C
• 沸点：
  571.9±56.0 °C(Predicted)
• 密度：
  1.44±0.1 g/cm3(Predicted)
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  20
• 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：
  95.7
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  5-(3,7-二甲基-2,6-二氧代嘌呤-1-基)戊酸 在 四氧化锇 、 potassium metaperiodate 、 potassium nitrate 、 potassium hydroxide 、 sodium hydroxide 作用下， 以 水 为溶剂， 生成 1-(4-hydroxy-butyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
  参考文献：
  名称：

  Osmium(VIII) catalyzed and uncatalyzed oxidation of a hemorheologic drug Pentoxifylline by alkaline copper(III) periodate complex: A comparative kinetic and mechanistic approach

  摘要：

  The oxidation of a hemorheologic drug, Pentoxifylline (PTX) by diperiodatocuprate(III) (DPC) has been investigated both in the absence and presence of Osmium(VIII) catalyst in aqueous alkaline medium at a constant ionic strength of 0.30 moldm(-3) spectrophotometrically. The stoichiometry was same in both the cases, i.e., [PTX]/[DPC] = 1:2. In both catalyzed and uncatalyzed reactions, the order of the reaction with respect to [DPC] was unity while the order with respect to [PTX] was <1 over the concentration range studied. The rate increased with an increase in [OH-] and decreased with an increase in [IO4-] in both the cases. The order with respect to [Os(VIII)] was unity. The reaction rates revealed that Os(VIII) catalyzed reaction was about sixfold faster than the uncatalyzed reaction. The reaction products were identified by TLC and spectral studies including LC-MS. Suitable mechanisms were proposed. The reaction constants involved in different steps of the reaction mechanisms were calculated for both cases. The catalytic constant (K-C) was also calculated for catalyzed reaction at different temperatures. The activation parameters with respect to slow step of the mechanism and also the thermodynamic quantities were determined. Kinetic experiments suggest that [Cu(H2IO6)(H2O)(2)] is the reactive copper(III) species and [OsO4(OH)(2)](2-) is the reactive Os(VIII) species. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.07.009
• 作为产物：
  描述：

  可可碱 、 5-溴戊酸 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 5-(3,7-二甲基-2,6-二氧代嘌呤-1-基)戊酸
  参考文献：
  名称：

  COMPOSITIONS AND METHODS FOR THE TREATMENT OF PERIODONTITIS AND RHEUMATOID ARTHRITIS

  摘要：

  该发明涉及公式I的化合物或其药用可接受的盐，以及其多晶型、溶剂合物、对映体、立体异构体和水合物。包括公式I化合物的有效量的药物组合物，以及用于牙周炎和类风湿关节炎治疗的方法可以制成口服、颊内、直肠、局部、经皮、经粘膜、静脉、肠道、糖浆或注射剂的制剂。

  公开号：

  US20150133475A1

文献信息

• [EN] COMPOSITIONS AND METHODS FOR THE TREATMENT OF RENAL DISEASES<br/>[FR] COMPOSITIONS ET MÉTHODES POUR LE TRAITEMENT DE NÉPHROPATHIES
  申请人：MOHAN M ALAPATI

  公开号：WO2016046670A1

  公开（公告）日：2016-03-31

  The compositions and compounds of formula I which includes a salt of pyridoxamine or its polymorphs, enantiomers, stereoisomers, solvates, and hydrates thereof. These salts may be formulated as pharmaceutical compositions. The pharmaceutical compositions may be formulated for oral administration, delayed release or sustained release, transmucosal, syrup, topical, parenteral administration, injection, subdermal, oral solution, rectal administration, nanoparticle, buccal administration or transdermal administration. Such compositions may be used to treatment of kidney disease, diabetic renal diseases, chronic kidney disease, albuminuria, or its associated complications.

  公式I的组合物和化合物包括吡啶醇盐或其多晶形、对映体、立体异构体、溶剂合物和水合物。这些盐可以制成药物组合物。药物组合物可以制成口服、延迟释放或持续释放、经粘膜、糖浆、局部、肠道、注射、皮下、口服溶液、直肠给药、纳米颗粒、颊黏膜给药或经皮给药的制剂。这些组合物可用于治疗肾脏疾病、糖尿病肾病、慢性肾脏疾病、白蛋白尿或其相关并发症。
• [EN] COMPOUND, COMPOSITION AND USES THEREOF<br/>[FR] COMPOSÉ, COMPOSITION ET LEURS UTILISATIONS
  申请人：RAO M SURYA

  公开号：WO2017037566A1

  公开（公告）日：2017-03-09

  The disclosures herein provide compounds of formula I, formula II, formula III, formula IV, formula V, formula VI and formula VII or its pharmaceutical acceptable compositions and salts, as well as polymorphs, enantiomers, stereoisomers, solvates, and hydrates thereof. These compositions or salts may be formulated as pharmaceutical compositions. The pharmaceutical compositions may be formulated for oral, buccal, rectal, topical, transdermal, transmucosal, intravenous, parenteral administration, syrup, or injection. Such compositions may be used to treatment of stomach and esophageal problems or its associated complications.

  本公开提供的化合物包括式I、式II、式III、式IV、式V、式VI和式VII或其药用可接受的组合物和盐，以及其多晶型、对映体、立体异构体、溶剂合物和水合物。这些组合物或盐可以制成药物组合物。药物组合物可以制成口服、颊内、直肠、局部、经皮、经粘膜、静脉、肠道、糖浆或注射用药物组合物。这些组合物可用于治疗胃和食道问题或其相关并发症。
• COMPOSITIONS AND METHODS FOR THE TREATMENT OF NEUROLOGICAL DISEASES
  申请人：Alapati Mohan Murali

  公开号：US20170129870A1

  公开（公告）日：2017-05-11

  The compositions and compounds of Formula I which includes a salt of duloxetine or its polymorphs, enantiomers, stereoisomers, solvates, and hydrates thereof. These salts may be formulated as pharmaceutical compositions. The pharmaceutical compositions may be formulated for oral, buccal, rectal, topical, transdermal, transmucosal, intravenous, parenteral administration, syrup, or injection. Such compositions may be used to treatment of major depressive disorder, general anxiety disorder, urinary incontinence, painful peripheral neuropathy, diabetic neuropathy, fibromyalgia, and chronic musculoskeletal pain associated with osteoarthritis and chronic lower back pain.

  Formula I的组成和化合物包括度洛西汀盐或其多晶形、对映体、立体异构体、溶剂合物和水合物。这些盐可以制成药物组合物。药物组合物可以制成口服、颊内、直肠、局部、经皮、经粘膜、静脉、肠道给药、糖浆或注射用药物组合物。这些组合物可用于治疗重性抑郁障碍、广泛性焦虑障碍、尿失禁、疼痛性周围神经病、糖尿病性神经病、纤维肌痛和与骨关节炎和慢性腰背痛相关的慢性肌肉骨骼疼痛。
• [EN] SUBSTITUTED XANTHINE DERIVATIVES<br/>[FR] DÉRIVÉS DE XANTHINE SUBSTITUÉS
  申请人：CONCERT PHARMACEUTICALS INC

  公开号：WO2013013052A1

  公开（公告）日：2013-01-24

  The present invention in one embodiment relates to a compound of Formula (I); or a pharmaceutically acceptable salt thereof, wherein: each of R1 and R2 is independently selected from -CH3 and -CD3; R3 is hydrogen or deuterium; each of Z1, Z2 and Z3 is independently selected from hydrogen and deuterium; each Z4 is hydrogen or deuterium; each Z5 is hydrogen or deuterium; and each Z6 is hydrogen or deuterium.

  在一个实施例中，本发明涉及一种化合物，其化学式为（I）；或其药用可接受的盐，其中：R1和R2中的每一个可独立选择自-CH3和-CD3；R3是氢或氘；Z1、Z2和Z3中的每一个可独立选择自氢和氘；每个Z4是氢或氘；每个Z5是氢或氘；每个Z6是氢或氘。
• Substituted xanthine derivatives
  申请人：Tung Roger D.

  公开号：US20090239886A1

  公开（公告）日：2009-09-24

  This invention relates to novel compounds that are substituted xanthine derivatives and pharmaceutically acceptable salts thereof. For example, this invention relates to novel substituted xanthine derivatives that are derivatives of pentoxifylline. This invention also provides compositions comprising one or more compounds of this invention and a carrier and the use of the disclosed compounds and compositions in methods of treating diseases and conditions for which pentoxifylline and related compounds are beneficial.

  本发明涉及新型化合物，即取代黄嘌呤衍生物及其药学上可接受的盐。例如，本发明涉及新型取代黄嘌呤衍生物，它们是戊酰异丙基黄嘌呤的衍生物。本发明还提供了包含本发明中的一种或多种化合物和载体的组合物，以及把所述化合物和组合物用于治疗戊酰异丙基黄嘌呤和相关化合物有益的疾病和病况的方法。