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Chemical structure of Etravirine D4

GC33536

Etravirine D4

Also listed as Etravirine D4 (TMC-125 D4)

Etravirine D4 (TMC-125 D4) (TMC-125 D4) is the deuterium labeled Etravirine

ChemicalCAS1142095-93-9MW439.3FormulaC20H11D4BrN6O
CAS number
1142095-93-9
Molecular weight
439.3
Formula
C20H11D4BrN6O
Solubility
DMSO ： 250 mg/mL (569·09 mM; Need ultrasonic)
InChIKey
PYGWGZALEOIKDF-LNFUJOGGSA-N
Catalogue number
GC33536
Brand
GLPBIO
Computed properties PubChem CID 25264254 · XLogP 4.5 · TPSA 121 Ų · H-bond donors 2
XLogP
4.5
TPSA
121 Ų
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
4
Heavy atoms
28

SMILES [2H]C1=C(C(=C(C(=C1C#N)[2H])[2H])NC2=NC(=C(C(=N2)OC3=C(C=C(C=C3C)C#N)C)Br)N)[2H]

Computed descriptors from PubChem (CID 25264254), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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