Vitas-M small molecule compound
4-hydroxy-5-[(6-hydroxy-3-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(4-methoxy-3-{[(1R,5R)-8-oxo-1,3,5,6,8-pentahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3-ium-3(4H)-yl]methyl}phenyl)methyl]-1-methyl-6-oxo-1,6-dihydropyrimidine-2-thiolat
Catalog ID
STL528535
SMILES COc1ccc(cc1C[NH+]1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C(c1c(O)[nH]c(=S)n(c1=O)C)c1c(O)nc(n(c1=O)C)[S-]
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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 C30H32N6O6S2 MW 636.75 g/mol Purity >90% as per NMR
InChI
InChI=1S/C30H32N6O6S2/c1-33-27(40)23(25(38)31-29(33)43)22(24-26(39)32-30(44)34(2)28(24)41)16-7-8-20(42-3)18(10-16)14-35-11-15-9-17(13-35)19-5-4-6-21(37)36(19)12-15/h4-8,10,15,17,22,38-39H,9,11-14H2,1-3H3,(H,31,43)(H,32,44)/t15-,17+/m0/s1InChIKey
WNPVZKNRZLZJCR-DOTOQJQBSA-NSynonyms
4hydroxy5((6hydroxy3methyl4oxo2thioxo1234tetrahydropyrimidin5yl)(4methoxy3(((1R5R)8oxo13568pentahydro2H15methanopyrido(12a)(15)diazocin3ium3(4H)yl)methyl)phenyl)methyl)1methyl6oxo16dihydropyrimidine2thiolat
InChI=1SC30H32N6O6S2c13327(40)23(25(38)3129(33)43)22(2426(39)3230(44)34(2)28(24)41)167820(423)18(1016)14351115917(1335)1954621(37)36(19)1215h48101517223839H91114H213H3(H3143)(H3244)t1517+m0s1
ZINC000079214497
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