2-[[4-azanyl-2,6-dinitro-3-(2-phosphonooxyethylcarbamoyl)phenyl]-(2-bromoethyl)amino]ethyl methanesulfonate

Systemtic Name: 2-[[4-azanyl-2,6-dinitro-3-(2-phosphonooxyethylcarbamoyl)phenyl]-(2-bromoethyl)amino]ethyl methanesulfonate Openeye Name: 2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-[oxo-(2-phosphonooxyethylamino)methyl]anilino]ethyl ester IUPAC Name: 2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]ethyl ester Formula: C14H21BrN5O12PS MolecularWeight: 594.285601

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H21BrN5O12PS/c1-34(29,30)32-7-5-18(4-2-15)12-10(19(22)23)8-9(16)11(13(12)20(24)25)14(21)17-3-6-31-33(26,27)28/h8H,2-7,16H2,1H3,(H,17,21)(H2,26,27,28)