Vitas-M small molecule compound
(1S,2S,5R)-2-{3-[hydroxy(phenyl)methyl]-4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-6,8-dioxabicyclo[3.2.1]octan-4-one (non-preferred name)
Catalog ID
STK675562
SMILES O=C1C[C@@H]([C@@H]2O[C@H]1OC2)n1nc(n(c1=S)c1ccccc1)C(c1ccccc1)O
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C21H19N3O4S MW 409.47 g/mol Purity >90% as per NMR
InChI
InChI=1S/C21H19N3O4S/c25-16-11-15(17-12-27-20(16)28-17)24-21(29)23(14-9-5-2-6-10-14)19(22-24)18(26)13-7-3-1-4-8-13/h1-10,15,17-18,20,26H,11-12H2/t15-,17+,18?,20+/m0/s1InChIKey
CQFHZDMAJXCOFK-RHYJILBXSA-NSynonyms
(1S2S5R)2(3(hydroxy(phenyl)methyl)4phenyl5sulfanylidene124triazol1yl)68dioxabicyclo(321)octan4one
(1S2S5R)2(3(hydroxy(phenyl)methyl)4phenyl5thioxo45dihydro1H124triazol1yl)68dioxabicyclo(321)octan4one(nonpreferredname)
C1C(C2COC(C1=O)O2)N3C(=S)N(C(=N3)C(C4=CC=CC=C4)O)C5=CC=CC=C5
InChI=1SC21H19N3O4Sc25161115(17122720(16)2817)2421(29)23(1495261014)19(2224)18(26)137314813h1101517182026H1112H2t1517+18?20+m0s1
MFCD18246865
O=C1C(C@@H)((C@@H)2O(C@H)1OC2)n1nc(n(c1=S)c1ccccc1)C(c1ccccc1)O
ZINC000006655116
ZINC000006655118
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