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CHEBI:77599 - (S)-tosufloxacin tosylate hydrate

ChEBI IDCHEBI:77599
ChEBI Name(S)-tosufloxacin tosylate hydrate
Stars
ASCII Name(S)-tosufloxacin tosylate hydrate
DefinitionA hydrate that is the monohydrate form of (S)-tosufloxacin tosylate.
Last Modified6 March 2014
SubmitterSteve
DownloadsMolfile
FormulaC19H15F3N4O3.C7H8O3S.H2O
Net Charge0
Average Mass594.568
Monoisotopic Mass594.13960
SMILESCc1ccc(S(=O)(=O)O)cc1.N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1.O
InChIInChI=1S/C19H15F3N4O3.C7H8O3S.H2O/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;1-6-2-4-7(5-3-6)11(8,9)10;/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);2-5H,1H3,(H,8,9,10);1H2/t10-;;/m0../s1
InChIKeySSULTCPIIYRGFQ-XRIOVQLTSA-N
ChEBI Ontology
Outgoing Relation(s)
(S)-tosufloxacin tosylate hydrate (CHEBI:77599) has part (S)-tosufloxacin tosylate (CHEBI:77606)
(S)-tosufloxacin tosylate hydrate (CHEBI:77599) is a hydrate (CHEBI:35505)
(S)-tosufloxacin tosylate hydrate (CHEBI:77599) is enantiomer of (R)-tosufloxacin tosylate hydrate (CHEBI:77604)
Incoming Relation(s)
tosufloxacin tosylate hydrate (CHEBI:32248) has part (S)-tosufloxacin tosylate hydrate (CHEBI:77599)
(R)-tosufloxacin tosylate hydrate (CHEBI:77604) is enantiomer of (S)-tosufloxacin tosylate hydrate (CHEBI:77599)
IUPAC Names 
(3S)-1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium 4-methylbenzenesulfonate—water (1/1)
7-[(3S)-3-aminopyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid 4-methylbenzenesulfonate—water (1/1)
Synonym  Source
(S)-tosufloxacin monotosylate monohydrateChEBI