(2R)-2-[(4R,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:109891)

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CHEBI:109891 - (2R)-2-[(4R,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

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ChEBI ID	CHEBI:109891
ChEBI Name	(2R)-2-[(4R,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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Formula	C22H27N3O4S
Net Charge	0
Average Mass	429.542
Monoisotopic Mass	429.17223
SMILES	CNC[C@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C
InChI	InChI=1S/C22H27N3O4S/c1-16-14-25(17(2)15-26)30(27,28)22-7-6-19(5-4-18-8-10-24-11-9-18)12-20(22)29-21(16)13-23-3/h6-12,16-17,21,23,26H,13-15H2,1-3H3/t16-,17-,21-/m1/s1
InChIKey	IGKRWIJRXULJPM-CBGDNZLLSA-N

ChEBI Ontology

Outgoing Relation(s)
	(2R)-2-[(4R,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:109891) is a aromatic ether (CHEBI:35618)

Manual Xrefs	Databases
LSM-21319	LINCS