(2S,3S)-Isavuconazonium Sulfate

Analyte Name

(2S,3S)-Isavuconazonium Sulfate

Molecular Formula

C35H35F2N8O5S • HSO 4

Molecular Weight

814.83

Accurate Mass

814.2

SMILES

CNCC(OCC1=CC=CN=C1N(C(OC(C)[N+]2=CN(C[C@@](O)(C3=CC(F)=CC=C3F)[C@@H](C4=NC(C5=CC=C(C#N)C=C5)=CS4)C)N=C2)=O)C)=O.OS(=O)([O-])=O

InChI

InChI=1S/C35H35F2N8O5S.H2O4S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;1-5(2,3)4/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1/t22-,23?,35+;/m1./s1

IUPAC

1-((2S,3S)-3-(4-(4-cyanophenyl)thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-(1-((methyl(3-(((methylglycyl)oxy)methyl)pyridin-2-yl)carbamoyl)oxy)ethyl)-1H-1,2,4-triazol-4-ium hydrogen sulphate

Alternate CAS Number

946075-13-4

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat