title: Nimustine hydrochloride: the first crystal structure determination of a 2-chloroethyl-N-nitrosourea hydrochloride derivative by X-ray powder diffraction and solid-state NMR.
abstract: Nimustine hydrochloride [systematic name: 4-amino-5-({[N-(2-chloroethyl)-N-nitrosocarbamoyl]amino}methyl)-2-methylpyrimidin-1-ium chloride], C(9)H(14)ClN(6)O(2)(+)·Cl(-), is a prodrug of CENU (chloroethylnitrosourea) and is used as a cytostatic agent in cancer therapy. Its crystal structure was determined from laboratory X-ray powder diffraction data. The protonation at an N atom of the pyrimidine ring was established by solid-state NMR spectroscopy.
authors.affiliation: Institute of Inorganic and Analytical Chemistry, Goethe University, Frankfurt am Main, Germany.
authors.forename: Sándor L
authors.initials: SL
authors.lastname: Bekö
authors.forename: David
authors.initials: D
authors.lastname: Urmann
authors.forename: Andrea
authors.initials: A
authors.lastname: Lakatos
authors.forename: Clemens
authors.initials: C
authors.lastname: Glaubitz
authors.forename: Martin U
authors.initials: MU
authors.lastname: Schmidt
mesh_terms: D002330:Carmustine / Q000031:analogs & derivatives* / Q000737:chemistry; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D015376:Nimustine; D011208:Powders; D014961:X-Ray Diffraction
chemical_list: C571849:2-chloroethyl-N-nitrosourea hydrochloride; D011208:Powders; D015376:Nimustine; D002330:Carmustine