Vitas-M small molecule compound
4-hydroxy-5-[(6-hydroxy-4-oxo-3-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(4-methoxy-3-{[(1S,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]-6-oxo-1-phenyl-1,6-dihydropyrimidine-2-thiolat
Catalog ID
STL528548
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)c1ccccc1)c1c(O)nc(n(c1=O)c1ccccc1)[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 C40H36N6O6S2 MW 760.89 g/mol Purity >90% as per NMR
InChI
InChI=1S/C40H36N6O6S2/c1-52-30-16-15-24(18-26(30)22-43-19-23-17-25(21-43)29-13-8-14-31(47)44(29)20-23)32(33-35(48)41-39(53)45(37(33)50)27-9-4-2-5-10-27)34-36(49)42-40(54)46(38(34)51)28-11-6-3-7-12-28/h2-16,18,23,25,32,48-49H,17,19-22H2,1H3,(H,41,53)(H,42,InChIKey
ZKLSVVSNZGPHRI-UKILVPOCSA-NSynonyms
4hydroxy5((6hydroxy4oxo3phenyl2thioxo1234tetrahydropyrimidin5yl)(4methoxy3(((1S5R)8oxo13568pentahydro2H15methanopyrido(12a)(15)diazocin3ium3(4H)yl)methyl)phenyl)methyl)6oxo1phenyl16dihydropyrimidine2thiolat
InChI=1SC40H36N6O6S2c15230161524(1826(30)224319231725(2143)291381431(47)44(29)2023)32(3335(48)4139(53)45(37(33)50)2794251027)3436(49)4240(54)46(38(34)51)28116371228h216182325324849H171922H21H3(H4153)(H4254)t2325+m0s1
ZINC000085888703
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