Related Experiment Video
Updated: May 3, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Raltegravir monohydrate
Thammarse S Yamuna1, Jerry P Jasinski2, Brian J Anderson2
1Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India.
Abstract:
THE HYDRATED TITLE COMPOUND [SYSTEMATIC NAME: N-(4-fluoro-benz-yl)-5-hy-droxy-1-methyl-2-{1-methyl-1-[(5-methyl-1,3,4-oxa-diazol-2-ylcarbon-yl)amino]-eth-yl}-6-oxo-1,6-di-hydro-pyrimidine-4-carb-oxamide monohydrate], C20H21FN6O5·H2O, is recognised as the first HIV integrase inhibitor. In the mol-ecule, the dihedral angles between the mean planes of the pyrimidine ring and the phenyl and oxa-diazole rings are 72.0 (1) and 61.8 (3)°, respectively. The mean plane of the oxa-diazole ring is twisted by 15.6 (3)° from that of the benzene ring, while the mean plane of amide group bound to the oxadiaole ring is twisted by 18.8 (3)° from its mean plane. Intra-molecular O-H⋯O and C-H⋯N hydrogen bonds are observed in the mol-ecule. The crystal packing features O-H⋯O hydrogen bonds, which include bifurcated O-H⋯(O,O) hydrogen bonds from one H atom of the water mol-ecule. In addition, N-H⋯O hydrogen bonds are observed involving the two amide groups. These inter-actions link the mol-ecules into chains along [010].
Related Concept Videos
Dosage Regimen: Fixed Dose
Fixed-dose regimens can be used for various routes of administration, including intravenous (IV) injections and oral medications. For IV administration, a predetermined amount of the drug is...
Dosage Regimen: Multiple Oral Dosage
Retroviruses
Rational Dosage Regimen: Maintenance Dose and Loading Dose
In most cases, drugs are administered repetitively or infused continuously to maintain a steady-state concentration in the body. At a steady...
Retrovirus Life Cycles
Drug Dosage Regimen: Overview
Typically, the starting dose and dosing interval are guided by the manufacturer's recommendations based on clinical trials conducted during and after drug...

