Analyte Name

Hydroxy Resmetirom

CAS Number

2222607-69-2

Molecular Formula

C17H12Cl2N6O5

Molecular Weight

451.22

Accurate Mass

450.0246

SMILES

N#CC1=NN(C(=O)NC1=O)C2=CC(Cl)=C(OC3=NNC(=O)C(=C3)C(C)CO)C(Cl)=C2

InChI

InChI=1S/C17H12Cl2N6O5/c1-7(6-26)9-4-13(22-23-15(9)27)30-14-10(18)2-8(3-11(14)19)25-17(29)21-16(28)12(5-20)24-25/h2-4,7,26H,6H2,1H3,(H,23,27)(H,21,28,29)

IUPAC

2-[3,5-dichloro-4-[[5-(2-hydroxy-1-methyl-ethyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

Country of Origin

CANADA

Product Format

Neat