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CHEBI:96062 - (2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:96062
ChEBI Name(2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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FormulaC27H36N4O4S
Net Charge0
Average Mass512.676
Monoisotopic Mass512.24573
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O
InChIInChI=1S/C27H36N4O4S/c1-20-15-31(21(2)18-32)36(33,34)27-11-10-23(9-8-22-6-4-5-7-22)12-25(27)35-26(20)17-30(3)16-24-13-28-19-29-14-24/h10-14,19-22,26,32H,4-7,15-18H2,1-3H3/t20-,21+,26+/m0/s1
InChIKeyGVDJVSBPXRZCOM-LZCXECNNSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:96062) is a aromatic ether (CHEBI:35618)
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