Itraconazole-[d4]

General Information
Catalog: BLP-008974
Molecular Formula: C35H34D4Cl2N8O4
Molecular Weight: 709.66
Related CAS: 84625-61-6 (unlabelled)
Description Itraconazole-[d4] is the labelled analogue of Itraconazole, an orally active antimycotic structurally related to Ketoconazole. Antifungal. It is a COVID-19-related research product.
Synonyms Sporanox D4
IUPAC Name 2-butan-2-yl-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[(2S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
Canonical SMILES CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31?,35-/m1/s1/i5D,6D,7D,8D
InChI Key VHVPQPYKVGDNFY-ZVSAKLFXSA-N
Purity 98% by CP; 98% atom D
Solubility Soluble in Chloroform, Methanol
Appearance Off-white to Pale Beige Solid
Storage Store at -20°C

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