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CHEBI:126210 - (2R)-2-[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:126210
ChEBI Name(2R)-2-[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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DownloadsMolfile
FormulaC27H37N3O4S
Net Charge0
Average Mass499.677
Monoisotopic Mass499.25048
SMILESC[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccccc1
InChIInChI=1S/C27H37N3O4S/c1-21-17-30(22(2)20-31)35(32,33)27-14-13-23(12-9-15-28(3)4)16-25(27)34-26(21)19-29(5)18-24-10-7-6-8-11-24/h6-8,10-11,13-14,16,21-22,26,31H,15,17-20H2,1-5H3/t21-,22-,26-/m1/s1
InChIKeyJYSCHNUNWNBHFC-XLGIIRLISA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(2R)-2-[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:126210) is a aromatic amine (CHEBI:33860)
Manual XrefsDatabases
LSM-37777LINCS