| Description |
Itraconazole-[d3] is the labelled analogue of Itraconazole, an orally active antimycotic structurally related to Ketoconazole. It has antifungal activity. It is a COVID-19-related research product. |
| Synonyms |
Itraconazole D3; (+/-)-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-methyl-d3-propyl)-3H-1,2,4-triazol-3-one; Itrizole-d3; Oriconazole-d3; Sporamelt-d3; Sporanox-d3; Triasporin-d3; Itraconazole-d3 |
| 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-trideuteriobutan-2-yl)-1,2,4-triazol-3-one |
| Related CAS |
84625-61-6 (unlabelled)
|
| Isomeric SMILES |
[2H]C([2H])([2H])C(CC)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl |
| 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/i2D3 |
| InChI Key |
VHVPQPYKVGDNFY-NZHIZTFASA-N |
| Melting Point |
163-165°C |
| Purity |
98% |
| Solubility |
Soluble in Chloroform (Slightly), Methanol (Slightly) |
| Appearance |
Off-White to Light Beige Solid |
| Storage |
Store at -20°C |
![Itraconazole-[d3]](https://resource.bocsci.com/structure/1217512-35-0.gif)
