(2S)-2-[(4R,5R)-4-methyl-8-(4-methylphenyl)-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:106100)

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CHEBI:106100 - (2S)-2-[(4R,5R)-4-methyl-8-(4-methylphenyl)-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

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ChEBI ID	CHEBI:106100
ChEBI Name	(2S)-2-[(4R,5R)-4-methyl-8-(4-methylphenyl)-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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Formula	C27H34N4O4S
Net Charge	0
Average Mass	510.660
Monoisotopic Mass	510.23008
SMILES	Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1
InChI	InChI=1S/C27H34N4O4S/c1-19-5-7-23(8-6-19)24-9-10-27-25(11-24)35-26(16-30(4)15-22-12-28-18-29-13-22)20(2)14-31(21(3)17-32)36(27,33)34/h5-13,18,20-21,26,32H,14-17H2,1-4H3/t20-,21+,26+/m1/s1
InChIKey	HHBQEZHNSWTNJC-SWYRRKHMSA-N

ChEBI Ontology

Outgoing Relation(s)
	(2S)-2-[(4R,5R)-4-methyl-8-(4-methylphenyl)-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:106100) is a toluenes (CHEBI:27024)

Manual Xrefs	Databases
LSM-17461	LINCS