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Vitas-M small molecule compound

3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid

Catalog ID
STK170515
SMILES O=C1NC(=O)N(C(=O)/C/1=C/c1cc(n(c1C)c1cccc(c1C)C(=O)O)C)c1ccc2c(c1)OCO2

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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 C26H21N3O7 MW 487.47 g/mol Purity >90% as per NMR
InChI
InChI=1S/C26H21N3O7/c1-13-9-16(15(3)28(13)20-6-4-5-18(14(20)2)25(32)33)10-19-23(30)27-26(34)29(24(19)31)17-7-8-21-22(11-17)36-12-35-21/h4-11H,12H2,1-3H3,(H,32,33)(H,27,30,34)/b19-10+
InChIKey
KBBKLRWVHBMSDT-VXLYETTFSA-N
Synonyms

3(3((1(13BENZODIOXOL5YL)246TRIOXOTETRAHYDRO5(2H)PYRIMIDINYLIDENE)METHYL)25DIMETHYL1HPYRROL1YL)2METHYLBENZOICACID
3(3((1(2HBENZO(34D)13DIOXOLEN5YL)246TRIOXO(13DIHYDROPYRIMIDIN5YLIDENE))METHYL)25DIMETHYLPYRROLYL)2METHYLBENZOICACID
3(3((E)(1(13BENZODIOXOL5YL)246TRIKETOHEXAHYDROPYRIMIDIN5YLIDENE)METHYL)25DIMETHYLPYRROL1YL)2METHYLBENZOICACID
3(3((E)(1(13BENZODIOXOL5YL)246TRIOXO13DIAZINAN5YLIDENE)METHYL)25DIMETHYL1PYRROLYL)2METHYLBENZOICACID
3(3((E)(1(13BENZODIOXOL5YL)246TRIOXO13DIAZINAN5YLIDENE)METHYL)25DIMETHYLPYRROL1YL)2METHYLBENZOICACID
3(3((E)(1(13BENZODIOXOL5YL)246TRIOXOTETRAHYDROPYRIMIDIN5(2H)YLIDENE)METHYL)25DIMETHYL1HPYRROL1YL)2METHYLBENZOICACID
3(3((E)(1(13BENZODIOXOL5YL)246TRIS(OXIDANYLIDENE)13DIAZINAN5YLIDENE)METHYL)25DIMETHYLPYRROL1YL)2METHYLBENZOICACID
CC1=CC(=C(N1C2=CC=CC(=C2C)C(=O)O)C)C=C3C(=O)NC(=O)N(C3=O)C4=CC5=C(C=C4)OCO5
InChI=1SC26H21N3O7c113916(15(3)28(13)2064518(14(20)2)25(32)33)101923(30)2726(34)29(24(19)31)17782122(1117)36123521h411H12H213H3(H3233)(H273034)b1910+
MFCD02921254
O=C1NC(=O)N(C(=O)C1=Cc1cc(n(c1C)c1cccc(c1C)C(=O)O)C)c1ccc2c(c1)OCO2
ZINC000002814097
ZINC2814097

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Available files

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