(2R,3R,4R,5S,6S)-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitro-phenyl]carbonylamino]ethoxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

Systemtic Name: (2R,3R,4R,5S,6S)-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitro-phenyl]carbonylamino]ethoxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid Openeye Name: (2R,3R,4R,5S,6S)-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitro-benzoyl]amino]ethoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid CAS Name: (2R,3R,4R,5S,6S)-6-[2-[[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrophenyl]-oxomethyl]amino]ethoxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name: (2R,3R,4R,5S,6S)-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid Traditional Name: (2R,3R,4R,5S,6S)-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitro-benzoyl]amino]ethoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid Formula: C20H27BrN4O15S MolecularWeight: 675.41518

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1C(=O)NCCOC2C(C(C(C(O2)C(=O)O)O)O)O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1C(=O)NCCO[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C(=O)O)O)O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H27BrN4O15S/c1-41(36,37)39-7-5-23(4-2-21)13-11(8-10(24(32)33)9-12(13)25(34)35)18(29)22-3-6-38-20-16(28)14(26)15(27)17(40-20)19(30)31/h8-9,14-17,20,26-28H,2-7H2,1H3,(H,22,29)(H,30,31)/t14-,15-,16+,17-,20+/m1/s1