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Hydroxy Itraconazole-[d8]

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General Information
Catalog: BLP-012881
CAS: 1217516-26-1
Molecular Formula: C35H30D8Cl2N8O5
Molecular Weight: 729.68

Chemical Structure

Description	Hydroxy Itraconazole-[d8] is the labelled analogue of Hydroxy Itraconazole, which is a metabolite of Itraconazole, an orally active antimycotic structurally related to Ketoconazole.
Synonyms	R 63373-d8; Hydroxy Itraconazole-d8; 4-[4-[4-[4-[[(2R,4S)-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-(2-hydroxy-1-methylpropyl-d8)-3H-1,2,4-triazol-3-one
IUPAC Name	4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1,1,1,2,3,4,4,4-octadeuterio-3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
Related CAS	199797-92-7 (unlabelled)
Canonical SMILES	CC(C(C)O)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/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3/t24?,25?,31-,35-/m0/s1/i1D3,2D3,24D,25D
InChI Key	ISJVOEOJQLKSJU-ARDUPOLYSA-N
Melting Point	86-88°C
Purity	95% by HPLC; 98% atom D
Solubility	Soluble in Chloroform (Slightly), DMSO (Slightly), Methanol (Very Slightly, Heated)
Appearance	Off-white to Light Grey Solid
Storage	Store at -20°C