Vitas-M small molecule compound

methyl (4-{(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2-iodo-6-methoxyphenoxy)acetate

Catalog ID
STK170389
SMILES COC(=O)COc1c(I)cc(cc1OC)/C=C\1/C(=O)NC(=O)N(C1=O)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 C22H17IN2O9 MW 580.29 g/mol Purity >90% as per NMR
InChI
InChI=1S/C22H17IN2O9/c1-30-17-7-11(6-14(23)19(17)32-9-18(26)31-2)5-13-20(27)24-22(29)25(21(13)28)12-3-4-15-16(8-12)34-10-33-15/h3-8H,9-10H2,1-2H3,(H,24,27,29)/b13-5-
InChIKey
CUXRUFOQACICLM-ACAGNQJTSA-N
Synonyms

COC(=O)COc1c(I)cc(cc1OC)C=C1C(=O)NC(=O)N(C1=O)c1ccc2c(c1)OCO2
COC1=C(C(=CC(=C1)C=C2C(=O)NC(=O)N(C2=O)C3=CC4=C(C=C3)OCO4)I)OCC(=O)OC
InChI=1SC22H17IN2O9c13017711(614(23)19(17)32918(26)312)51320(27)2422(29)25(21(13)28)12341516(812)34103315h38H910H212H3(H242729)b135
METHYL(4((Z)(1(13BENZODIOXOL5YL)246TRIOXOTETRAHYDROPYRIMIDIN5(2H)YLIDENE)METHYL)2IODO6METHOXYPHENOXY)ACETATE
METHYL2(4((1(2HBENZO(34D)13DIOXOLAN5YL)246TRIOXO(13DIHYDROPYRIMIDIN5YLIDENE))METHYL)2IODO6METHOXYPHENOXY)ACETATE
methyl2(4((Z)(1(13benzodioxol5yl)246trioxo13diazinan5ylidene)methyl)2iodo6methoxyphenoxy)acetate
MFCD02602878
ZINC000097960537
ZINC97960537

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Available files

Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.