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CHEBI:125972 - (2S)-2-[(4S,5S)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:125972
ChEBI Name(2S)-2-[(4S,5S)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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DownloadsMolfile
FormulaC27H33N3O4S
Net Charge0
Average Mass495.645
Monoisotopic Mass495.21918
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)Cc1ccccc1
InChIInChI=1S/C27H33N3O4S/c1-20-16-30(21(2)19-31)35(32,33)27-10-9-24(23-11-13-28-14-12-23)15-25(27)34-26(20)18-29(3)17-22-7-5-4-6-8-22/h4-15,20-21,26,31H,16-19H2,1-3H3/t20-,21-,26+/m0/s1
InChIKeyMAQXNBBOUPRBOV-ISJBWFOZSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[(4S,5S)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:125972) is a phenylpyridine (CHEBI:38193)
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