Vitas-M small molecule compound
5-{[6-hydroxy-4-oxo-1-(prop-2-en-1-yl)-2-sulfanyl-1,4-dihydropyrimidin-5-yl][4-methoxy-3-(piperidinium-1-ylmethyl)phenyl]methyl}-6-oxo-3-(prop-2-en-1-yl)-2-sulfanyl-3,6-dihydropyrimidin-4-olate
Catalog ID
STK562549
SMILES C=CCn1c(S)nc(=O)c(c1[O-])C(c1c(=O)nc(n(c1O)CC=C)S)c1ccc(c(c1)C[NH+]1CCCCC1)OC
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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 C28H33N5O5S2 MW 583.73 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H33N5O5S2/c1-4-11-32-25(36)21(23(34)29-27(32)39)20(22-24(35)30-28(40)33(12-5-2)26(22)37)17-9-10-19(38-3)18(15-17)16-31-13-7-6-8-14-31/h4-5,9-10,15,20,36-37H,1-2,6-8,11-14,16H2,3H3,(H,29,34,39)(H,30,35,40)InChIKey
ADSHKJANYRTSLD-UHFFFAOYSA-NSynonyms
5((6hydroxy4oxo1(prop2en1yl)2sulfanyl14dihydropyrimidin5yl)(4methoxy3(piperidinium1ylmethyl)phenyl)methyl)6oxo3(prop2en1yl)2sulfanyl36dihydropyrimidin4olate
5((6HYDROXY4OXO1PROP2ENYL2SULFANYLIDENEPYRIMIDIN5YL)(4METHOXY3(PIPERIDIN1IUM1YLMETHYL)PHENYL)METHYL)6OXO3PROP2ENYL2SULFANYLIDENEPYRIMIDIN4OLATE
6HYDROXY5((6HYDROXY4OXO1PROP2ENYL2SULFANYLIDENEPYRIMIDIN5YL)(4METHOXY3(PIPERIDIN1YLMETHYL)PHENYL)METHYL)1PROP2ENYL2SULFANYLIDENEPYRIMIDIN4ONE
C=CCn1c(S)nc(=O)c(c1(O))C(c1c(=O)nc(n(c1O)CC=C)S)c1ccc(c(c1)C(NH+)1CCCCC1)OC
COC1=C(C=C(C=C1)C(C2=C(N(C(=S)NC2=O)CC=C)O)C3=C(N(C(=S)NC3=O)CC=C)(O))C(NH+)4CCCCC4
InChI=1SC28H33N5O5S2c14113225(36)21(23(34)2927(32)39)20(2224(35)3028(40)33(1252)26(22)37)1791019(383)18(1517)1631137681431h4591015203637H1268111416H23H3(H293439)(H303540)
MFCD04076970
ZINC000101354041
ZINC101354041
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