title: Self-consistent-field comparative studies of some nitrosoureas and nitrosamides.
abstract: Ab initio (self-consistent-field) calculations are performed in order to obtain information about the most stable conformers of methylnitrosourea, chloroethyl nitrosourea, and their corresponding amides (methylnitrosamide and chloroethylnitrosamide). While nitrosoureas are found to exhibit a Z-conformation, nitrosamides are found to exhibit an E-conformation, a difference which could account for their different stabilities toward in vivo decomposition and which could, as such, influence their carcinostatic activity.
mesh_terms: D055598:Chemical Phenomena; D002621:Chemistry; D005038:Ethylnitrosourea / Q000031:analogs & derivatives; D008770:Methylnitrosourea; D008958:Models, Molecular; D009603:Nitroso Compounds; D009607:Nitrosourea Compounds; D013329:Structure-Activity Relationship
chemical_list: D009603:Nitroso Compounds; D009607:Nitrosourea Compounds; C017139:1-(2-chloroethyl)-1-nitrosourea; C041148:N-(2-chloroethyl)-N-nitrosoacetamide; D008770:Methylnitrosourea; C041147:N-methyl-N-nitrosoacetamide; D005038:Ethylnitrosourea