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Etravirine D4

CAT: 0931-T11247-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T11247-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1142095-93-9
Target
HIV Protease, Reverse Transcriptase
Related Pathways
Proteases/Proteasome, Microbiology/Virology
Bioactivity
Etravirine is a non-nucleoside reverse transcriptase inhibitor (NNRTI) used for the treatment of HIV. Etravirine D4 is the deuterium labeled Etravirine.
Smiles
O(C1=NC(NC2=C(C(=C(C#N)C(=C2[2H])[2H])[2H])[2H])=NC(N)=C1Br)C3=C(C)C=C(C#N)C=C3C
Molecular Formula
C20H15BrN6O
Molecular Weight
439.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Etravirine D4
CAS Number1142095-93-9
PubChem CID25264254
IUPAC Name4-[[4-amino-5-bromo-6-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2,3,5,6-tetradeuteriobenzonitrile
Molecular FormulaC20H15BrN6O
Molecular Weight439.3
XLogP4.5
Topological Polar Surface Area121
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity609
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]
InChI
InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)/i3D,4D,5D,6D
InChIKey
PYGWGZALEOIKDF-LNFUJOGGSA-N
Chemical Structure
2D Structure
2D structure of Etravirine D4
CAS: 1142095-93-9
CID: 25264254
Formula: C20H15BrN6O
MW: 439.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight439.3
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass438.07418
Monoisotopic Mass438.07418
Topological Polar Surface Area121 Ų
Heavy Atom Count28
Formal Charge0
Complexity609
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-90005-01Etravirine

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