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CHEBI:83497 - ranitidine-S-oxide

ChEBI IDCHEBI:83497
ChEBI Nameranitidine-S-oxide
Stars
ASCII Nameranitidine-S-oxide
DefinitionA sulfoxide derivative of the drug ranitidine.
Last Modified13 November 2014
DownloadsMolfile
FormulaC13H22N4O4S
Net Charge0
Average Mass330.410
Monoisotopic Mass330.13618
SMILES[H]C(=C(NC)NCCS(=O)Cc1ccc(CN(C)C)o1)[N+](=O)[O-]
InChIInChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
InChIKeySKHXRNHSZTXSLP-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
marine xenobiotic metabolite  Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.
ChEBI Ontology
Outgoing Relation(s)
ranitidine-S-oxide (CHEBI:83497) has role drug metabolite (CHEBI:49103)
ranitidine-S-oxide (CHEBI:83497) has role marine xenobiotic metabolite (CHEBI:83399)
ranitidine-S-oxide (CHEBI:83497) is a C-nitro compound (CHEBI:35716)
ranitidine-S-oxide (CHEBI:83497) is a furans (CHEBI:24129)
ranitidine-S-oxide (CHEBI:83497) is a sulfoxide (CHEBI:22063)
ranitidine-S-oxide (CHEBI:83497) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfinyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine
Registry NumbersSources
Reaxys:8395257Reaxys
Citations