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CHEBI:131112 - (2S)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:131112
ChEBI Name(2S)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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DownloadsMolfile
FormulaC27H36FN3O4S
Net Charge0
Average Mass517.667
Monoisotopic Mass517.24106
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccccc1F
InChIInChI=1S/C27H36FN3O4S/c1-20-16-31(21(2)19-32)36(33,34)27-13-12-22(9-8-14-29(3)4)15-25(27)35-26(20)18-30(5)17-23-10-6-7-11-24(23)28/h6-7,10-13,15,20-21,26,32H,14,16-19H2,1-5H3/t20-,21+,26+/m1/s1
InChIKeyFMAAXSCNYRSPNB-SWYRRKHMSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:131112) is a aromatic amine (CHEBI:33860)
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