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Chemical structure of Posaconazole-D4

GC61204

Posaconazole-D4

Also known as 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

Posaconazole-D4 is a deuterium-labeled form of Posaconazole

ChemicalCAS1133712-26-1MW704.8FormulaC37H38D4F2N8O4
CAS number
1133712-26-1
Molecular weight
704.8
Formula
C37H38D4F2N8O4
Solubility
DMSO ： 18·75 mg/mL (26·60 mM; ultrasonic and warming and heat to 60°C)
InChIKey
RAGOYPUPXAKGKH-YWOVKAAPSA-N
Catalogue number
GC61204
Brand
GLPBIO
Computed properties PubChem CID 25241315 · XLogP 4.6 · TPSA 112 Ų · H-bond donors 1
XLogP
4.6
TPSA
112 Ų
H-bond donors
1
H-bond acceptors
11
Rotatable bonds
12
Heavy atoms
51

SMILES [2H]C1=C(C(=C(C(=C1N2CCN(CC2)C3=CC=C(C=C3)OC[C@H]4C[C@](OC4)(CN5C=NC=N5)C6=C(C=C(C=C6)F)F)[2H])[2H])N7C=NN(C7=O)[C@@H](CC)[C@H](C)O)[2H]

Computed descriptors from PubChem (CID 25241315), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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