Vitas-M small molecule compound
1-ethyl-5-[(3-ethyl-6-hydroxy-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]-4-hydroxy-6-oxo-1,6-dihydropyrimidine-2-thiolate
Catalog ID
STL528536
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)CC)c1c(O)nc(n(c1=O)CC)[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 C32H36N6O6S2 MW 664.81 g/mol Purity >90% as per NMR
InChI
InChI=1S/C32H36N6O6S2/c1-4-36-29(42)25(27(40)33-31(36)45)24(26-28(41)34-32(46)37(5-2)30(26)43)18-9-10-22(44-3)20(12-18)16-35-13-17-11-19(15-35)21-7-6-8-23(39)38(21)14-17/h6-10,12,17,19,24,40-41H,4-5,11,13-16H2,1-3H3,(H,33,45)(H,34,46)/t17-,19+/m0/s1InChIKey
BOCRQMQZPPQTKS-PKOBYXMFSA-NSynonyms
1ethyl5((3ethyl6hydroxy4oxo2thioxo1234tetrahydropyrimidin5yl)(4methoxy3(((1R5R)8oxo13568pentahydro2H15methanopyrido(12a)(15)diazocin3ium3(4H)yl)methyl)phenyl)methyl)4hydroxy6oxo16dihydropyrimidine2thiolate
InChI=1SC32H36N6O6S2c143629(42)25(27(40)3331(36)45)24(2628(41)3432(46)37(52)30(26)43)1891022(443)20(1218)163513171119(1535)2176823(39)38(21)1417h610121719244041H45111316H213H3(H3345)(H3446)t1719+m0s1
ZINC000079204233
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