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Letermovir is a cytomegalovirus inhibitor for cytomegalovirus infection a hematopoietic-cell transplantation. In the degradation test of Letermovir, five new impurities were detected at levels of ND ∼ 2.21 % (by oxide, thermal or photolytic). These impurities were synthesized directly, characterized and identified by HRMS NMR spectra and X-ray crystallography. Then co-injected with commercial products to confirm their retention times in HPLC. The possible formation pathways and synthetic methods of these impurities were discussed in details. Furthermore, the toxicological properties of impurities were evaluated by ACD/Percepta 14.52.0 (Build 3525) software. • Five new impurities were characterized and identified. • The possible formation pathways and synthetic methods of these impurities were discussed. • X-ray crystal structure of Imp P salt with diisopropylamine was obtained. [ABSTRACT FROM AUTHOR]

• Two novel pharmaceutical salts of letermovir (LM) were successfully achieved. • This is the first report of a single crystal structure of LM, which could contribute to the development of corresponding drugs. • Salt 1 and salt 2 showed better solubility and stability under wet conditions, and had the potential to replace the bulk drug. Two novel pharmaceutical salts of letermovir (LM) were successfully achieved by a slow reaction in solution containing LM with ethylenediamine (EDA) and diisopropylamine (DIPA). In this article, crystal structure, X-ray diffraction, thermal properties, 1H NMR, 13C NMR, HPLC analysis, stability and solubility of salt 1 and salt 2 have been discussed. Salt 1 crystalized in R 3 space group and salt 2 crystalized in P 3 2 21 space group. The formation of salt was proved by p K a rule and single crystal determination. From the perspective of crystal structure, for salt 1 and salt 2 , the strong hydrogen bond makes the crystal structure more stable. The weak interaction between molecules is further studied by Hirshfeld surface and 2D-fingerprint plots. Notably, this is the first report of a single crystal structure of LM, which could contribute to the development of corresponding drugs. In addition, salt 1 and salt 2 showed better solubility and stability under wet conditions, and had the potential to replace the bulk drug. Two novel pharmaceutical salts of letermovir (LM) were successfully synthesized. [Display omitted] [ABSTRACT FROM AUTHOR]