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CHEBI:96649 - (2S)-2-[(4R,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-[2-(2-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:96649
ChEBI Name(2S)-2-[(4R,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-[2-(2-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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FormulaC23H29N3O4S
Net Charge0
Average Mass443.569
Monoisotopic Mass443.18788
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)C
InChIInChI=1S/C23H29N3O4S/c1-17-14-26(18(2)16-27)31(28,29)23-11-9-19(8-10-20-7-5-6-12-24-20)13-21(23)30-22(17)15-25(3)4/h5-7,9,11-13,17-18,22,27H,14-16H2,1-4H3/t17-,18+,22-/m1/s1
InChIKeyOBRGIGMGBKKHMR-KGVIQGDOSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[(4R,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-[2-(2-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:96649) is a aromatic ether (CHEBI:35618)
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