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Chemical structure of Itraconazole-d9

GC74091

Itraconazole-d9

Also known as 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-(1,1,1,2,3,3,4,4,4-nonadeuteriobutan-2-yl)-1,2,4-triazol-3-one

Itraconazole-d9 is the deuterium labeled Itraconazole

ChemicalCAS1309272-50-1MW714.69FormulaC35H29D9Cl2N8O4
CAS number
1309272-50-1
Molecular weight
714.69
Formula
C35H29D9Cl2N8O4
Solubility
DMSO ： 6·25 mg/mL (8·75 mM; Need ultrasonic and warming)
InChIKey
VHVPQPYKVGDNFY-FALIESLJSA-N
Catalogue number
GC74091
Brand
GLPBIO
Computed properties PubChem CID 118988633 · XLogP 5.7 · TPSA 101 Ų · H-bond donors 0
XLogP
5.7
TPSA
101 Ų
H-bond donors
0
H-bond acceptors
9
Rotatable bonds
11
Heavy atoms
49

SMILES [2H]C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])[2H])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

Computed descriptors from PubChem (CID 118988633), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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