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CHEBI:96098 - (2S)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:96098
ChEBI Name(2S)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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FormulaC26H36N4O4S
Net Charge0
Average Mass500.665
Monoisotopic Mass500.24573
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccncc1
InChIInChI=1S/C26H36N4O4S/c1-20-16-30(21(2)19-31)35(32,33)26-9-8-22(7-6-14-28(3)4)15-24(26)34-25(20)18-29(5)17-23-10-12-27-13-11-23/h8-13,15,20-21,25,31H,14,16-19H2,1-5H3/t20-,21+,25+/m1/s1
InChIKeyHVNBSBCCDAKDPU-CZSZKKDXSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:96098) is a aromatic ether (CHEBI:35618)
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