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CHEBI:95589 - (2S)-2-[(4S,5R)-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:95589
ChEBI Name(2S)-2-[(4S,5R)-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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DownloadsMolfile
FormulaC32H36N4O5S
Net Charge0
Average Mass588.730
Monoisotopic Mass588.24064
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H36N4O5S/c1-23-18-36(24(2)21-37)42(38,39)32-14-11-26(27-16-33-22-34-17-27)15-30(32)41-31(23)20-35(3)19-25-9-12-29(13-10-25)40-28-7-5-4-6-8-28/h4-17,22-24,31,37H,18-21H2,1-3H3/t23-,24-,31-/m0/s1
InChIKeyJYEISQCWLZSNSR-MKGJDZFWSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[(4S,5R)-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:95589) is a aromatic ether (CHEBI:35618)
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