CHEBI:127756 - (2S)-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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ChEBI Name (2S)-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$l^{6},2-benzoxathiazocin-2-yl]-1-propanol ChEBI ID CHEBI:127756 Stars This entity has been manually annotated by a third party. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C27H37N3O4S Net Charge 0 Average Mass 499.667 Monoisotopic Mass 499.25048 InChI InChI=1S/C27H37N3O4S/c1-21-17-30(22(2)20-31)35(32,33)27-14-13-23(12-9-15-28(3)4)16-25(27)34-26(21)19-29(5)18-24-10-7-6-8-11-24/h6-8,10-11,13-14,16,21-22,26,31H,15,17-20H2,1-5H3/t21-,22+,26-/m1/s1 InChIKey JYSCHNUNWNBHFC-TVZXLZGTSA-N SMILES C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO Roles Classification Chemical Role(s): Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound ) View more via ChEBI Ontology ChEBI Ontology Outgoing (2S)-2-[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:127756) is a aromatic amine (CHEBI:33860) Manual Xref Database LSM-39313 LINCS View more database links