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O-Benzyl Posaconazole-[d4]

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General Information
Catalog: BLP-013754
CAS: 1246818-95-0
Molecular Formula: C44H44D4F2N8O4
Molecular Weight: 794.92

Chemical Structure

Description	O-Benzyl Posaconazole-[d4] is the labelled analogue of O-Benzyl Posaconazole, which is an impurity of Posaconazole.
Synonyms	O-Benzyl Posaconazole-d4; 2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-(phenylmethoxy)propyl]-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-phenylmethoxypentan-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	170985-86-1 (unlabelled)
Canonical SMILES	CCC(C(C)OCC1=CC=CC=C1)N2C(=O)N(C=N2)C3=CC=C(C=C3)N4CCN(CC4)C5=CC=C(C=C5)OCC6CC(OC6)(CN7C=NC=N7)C8=C(C=C(C=C8)F)F
InChI	InChI=1S/C44H48F2N8O4/c1-3-42(32(2)56-25-33-7-5-4-6-8-33)54-43(55)53(31-49-54)38-12-10-36(11-13-38)50-19-21-51(22-20-50)37-14-16-39(17-15-37)57-26-34-24-44(58-27-34,28-52-30-47-29-48-52)40-18-9-35(45)23-41(40)46/h4-18,23,29-32,34,42H,3,19-22,24-28H2,1-2H3/t32-,34+,42-,44-/m0/s1/i10D,11D,12D,13D
InChI Key	XZBSQKGAKKWACB-RBPHCDHPSA-N
Purity	≥98%
Solubility	Soluble in Dichloromethane
Appearance	Light Purple Foam
Storage	Store at -20°C