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PYR01

CAT: 0013-GTR19231175-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231175-01Size:50 mg
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Description
PYR01 is a dual-function small molecule that potently inhibits HIV-1 reverse transcriptase and selectively eliminates HIV-1-expressing cells. It is a valuable research tool for investigating novel antiviral strategies and targeted cell clearance in both in vitro and in vivo models of HIV-1 infection.
CAS Number
2560576-15-8
Field of Research
Infectious Disease & Virology, Protein Biochemistry
Smiles
N#CC=1C=C (C=C (OC=2C (=O) N (C=NC2C (F) (F) C (F) F) CC3=CC (F) =CNC3=O) C1C) C (F) F
Molecular Formula
C21H13F7N4O3
Molecular Weight
502.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-(Difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile
CAS Number2560576-15-8
PubChem CID155319921
IUPAC Name5-(difluoromethyl)-3-[1-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile
Molecular FormulaC21H13F7N4O3
Molecular Weight502.3
XLogP2.8
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity1060
SMILES
CC1=C(C=C(C=C1OC2=C(N=CN(C2=O)CC3=CC(=CNC3=O)F)C(C(F)F)(F)F)C(F)F)C#N
InChI
InChI=1S/C21H13F7N4O3/c1-9-11(5-29)2-10(17(23)24)4-14(9)35-15-16(21(27,28)20(25)26)31-8-32(19(15)34)7-12-3-13(22)6-30-18(12)33/h2-4,6,8,17,20H,7H2,1H3,(H,30,33)
InChIKey
VZPBEVWOYXRBLB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(Difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile
CAS: 2560576-15-8
CID: 155319921
Formula: C21H13F7N4O3
MW: 502.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.3
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass502.08758742
Monoisotopic Mass502.08758742
Topological Polar Surface Area94.8 Ų
Heavy Atom Count35
Formal Charge0
Complexity1060
Isotope Atom Count0
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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