| Description |
Posaconazole-[d4] is the labelled analogue of Posaconazole, which is a sterol C14α demethylase inhibitor with an IC50 of 0. 25 nM. Posaconazole is a triazole antifungal medication. |
| Synonyms |
Posaconazole D4; 2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol-d4 |
| IUPAC Name |
2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[2,3,5,6-tetradeuterio-4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one |
| Related CAS |
171228-49-2 (unlabelled)
|
| Canonical SMILES |
CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F |
| InChI |
InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1/i5D,6D,7D,8D |
| InChI Key |
RAGOYPUPXAKGKH-YWOVKAAPSA-N |
| Boiling Point |
850.7±75.0 °C at 760 mmHg |
| Melting Point |
164-167°C |
| Purity |
98% by HPLC; 98% atom D |
| Density |
1.4±0.1 g/cm3 |
| Solubility |
Soluble in Chloroform, Ethyl Acetate, Methanol |
| Appearance |
Off-white to Light Grey Solid |
| Storage |
Store at -20°C |
![Posaconazole-[d4]](https://resource.bocsci.com/structure/1133712-26-1.gif)
