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

Systemtic Name: 2-[[4-azanyl-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)phenyl]-(2-bromoethyl)amino]ethyl methanesulfonate Openeye Name: 2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-[oxo-(3-phosphonooxypropylamino)methyl]anilino]ethyl ester IUPAC Name: 2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl ester Formula: C15H23BrN5O12PS MolecularWeight: 608.312181

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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)NCCCOP(=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)NCCCOP(=O)(O)O)N)[N+](=O)[O-]

InChI

InChI=1S/C15H23BrN5O12PS/c1-35(30,31)33-8-6-19(5-3-16)13-11(20(23)24)9-10(17)12(14(13)21(25)26)15(22)18-4-2-7-32-34(27,28)29/h9H,2-8,17H2,1H3,(H,18,22)(H2,27,28,29)