3-[2-(hydroxymethyl)-2-[4-(2-nitroimidazol-1-yl)butanoylamino]-3-oxidanyl-propoxy]propyl 4-methylbenzenesulfonate

Systemtic Name: 3-[2-(hydroxymethyl)-2-[4-(2-nitroimidazol-1-yl)butanoylamino]-3-oxidanyl-propoxy]propyl 4-methylbenzenesulfonate Openeye Name: 3-[3-hydroxy-2-(hydroxymethyl)-2-[4-(2-nitroimidazol-1-yl)butanoylamino]propoxy]propyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 3-[3-hydroxy-2-(hydroxymethyl)-2-[[4-(2-nitro-1-imidazolyl)-1-oxobutyl]amino]propoxy]propyl ester IUPAC Name: 3-[3-hydroxy-2-(hydroxymethyl)-2-[4-(2-nitroimidazol-1-yl)butanoylamino]propoxy]propyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 3-[3-hydroxy-2-methylol-2-[4-(2-nitroimidazol-1-yl)butanoylamino]propoxy]propyl ester Formula: C21H30N4O9S MolecularWeight: 514.5493

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCCOCC(CO)(CO)NC(=O)CCCN2C=CN=C2[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCCOCC(CO)(CO)NC(=O)CCCN2C=CN=C2[N+](=O)[O-]

InChI

InChI=1S/C21H30N4O9S/c1-17-5-7-18(8-6-17)35(31,32)34-13-3-12-33-16-21(14-26,15-27)23-19(28)4-2-10-24-11-9-22-20(24)25(29)30/h5-9,11,26-27H,2-4,10,12-16H2,1H3,(H,23,28)