2-[2-bromoethyl-[2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)phenyl]amino]ethyl methanesulfonate

Systemtic Name: 2-[2-bromoethyl-[2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)phenyl]amino]ethyl methanesulfonate Openeye Name: 2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[N-(2-bromoethyl)-2,4-dinitro-6-[oxo-(2-phosphonooxyethylamino)methyl]anilino]ethyl ester IUPAC Name: 2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl ester Formula: C14H20BrN4O12PS MolecularWeight: 579.270961

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1C(=O)NCCOP(=O)(O)O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1C(=O)NCCOP(=O)(O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C14H20BrN4O12PS/c1-33(28,29)31-7-5-17(4-2-15)13-11(14(20)16-3-6-30-32(25,26)27)8-10(18(21)22)9-12(13)19(23)24/h8-9H,2-7H2,1H3,(H,16,20)(H2,25,26,27)