Name: Posaconazole-[d4]
Brand: BOC Sciences
Rating: 5 (1 reviews)

General Information

Catalog: BLP-012530

CAS: 1133712-26-1

Molecular Formula: C37H38D4F2N8O4

Molecular Weight: 704.80

Chemical Structure

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