trimethoprim nitrate | 190912-51-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: trimethoprim nitrate
• 英文别名: Nitric acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
• CAS: 190912-51-7
• 化学式: C₁₄H₁₈N₄O₃*HNO₃
• 分子量: 353.335
• InChiKey: NIZDHBNOCJWBET-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.91
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  172
• 氢给体数：
  3
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  甲氧苄啶 在 硝酸 作用下， 生成 trimethoprim nitrate
  参考文献：
  名称：

  Hydrogen-Bonding Patterns in Trimethoprim Nitrate, an Antifolate Drug

  摘要：

  In the crystal structure of trimethoprim nitrate [2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium nitrate], C14H19N4O3+. NO3-, the trimethoprim moiety is protonated at the N1 atom. The nitrate forms a fork-like hydrogen-bonded pattern the trimethoprim cation which is similar to the carboxylate-trimethoprim cation interaction observed in the trimethoprim cation-dihydrofolate reductase complex. The pyrimidine ring makes a dihedral angle of 93.8(1)degrees with the phenyl ring.

  DOI：

  10.1107/s0108270196015636

文献信息

• Nitrate salts of antimicrobial agents
  申请人：——

  公开号：US20030105066A1

  公开（公告）日：2003-06-05

  Nitrate salts of antimicrobial agents for the preparation of antimicrobial medicaments, specifically antiviral, antifungal and antibacterial medicaments.

  抗菌药物的硝酸盐，用于制备抗菌药物，特别是抗病毒、抗真菌和抗细菌药物。
• [EN] NITRATE SALTS OF ANTIMICROBIAL AGENTS<br/>[FR] NITRATES D'AGENTS ANTIMICROBIENS
  申请人：NICOX SA

  公开号：WO2001054691A1

  公开（公告）日：2001-08-02

  Nitrate salts of antimicrobial agents for the preparation of antimicrobial medicaments, specifically antiviral, antifungal and antibacterial medicaments.

  硝酸盐抗微生物药剂的制备，具体包括抗病毒、抗真菌和抗菌药剂。
• NITRATE SALTS OF ANTIMICROBIAL AGENTS
  申请人：NICOX S.A.

  公开号：EP1253924B1

  公开（公告）日：2006-04-19
• US6794372B2
  申请人：——

  公开号：US6794372B2

  公开（公告）日：2004-09-21
• Hydrogen-Bonding Patterns in Trimethoprim Nitrate, an Antifolate Drug
  作者：S. Murugesan、P. T. Muthiah

  DOI：10.1107/s0108270196015636

  日期：1997.6.15

  In the crystal structure of trimethoprim nitrate [2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium nitrate], C14H19N4O3+. NO3-, the trimethoprim moiety is protonated at the N1 atom. The nitrate forms a fork-like hydrogen-bonded pattern the trimethoprim cation which is similar to the carboxylate-trimethoprim cation interaction observed in the trimethoprim cation-dihydrofolate reductase complex. The pyrimidine ring makes a dihedral angle of 93.8(1)degrees with the phenyl ring.