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Itraconazole-[d5]

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General Information
Catalog: BLP-006105
CAS: 1217510-38-7
Molecular Formula: C35H33D5Cl2N8O4
Molecular Weight: 710.66

Chemical Structure

Description	Itraconazole-[d5] is the labelled analogue of Itraconazole. Itraconazole is an orally active antimycotic structurally related to Ketoconazole. Antifungal. It is a COVID-19-related research product.
Synonyms	(+/-)-4-[4-[4-[4-[[(2R,4S)-(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-(1-methylpropyl-d5)-3H-1,2,4-triazol-3-one; Itrizole-d5; Oriconazole-d5; R-51211-d5; Sporamelt-d5; Sporanox-d5; Triasporin-d5
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-(2,3,3,4,4-pentadeuteriobutan-2-yl)-1,2,4-triazol-3-one
Related CAS	84625-61-6 (unlabelled)
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-/m0/s1/i1D2,3D2,25D
InChI Key	VHVPQPYKVGDNFY-GAMAEHROSA-N
Melting Point	160-162°C
Purity	98% by CP; 98% atom D
Solubility	Slightly soluble in Chloroform, Methanol
Appearance	White to Beige Solid
Storage	Store at-20°C