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H-NTPDase-IN-4

CAT: 0013-GTR19214213-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19214213-01Size:1 mg
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Description
H-NTPDase-IN-4 is a potent pan-inhibitor of human NTPDases 1, 2, 3, and 8, exhibiting IC50 values of 3.58 μM, 10.21 μM, 0.13 μM, and 13.57 μM, respectively. This compound is a valuable research tool for studying purinergic signaling in both cellular and animal models of inflammation, thrombosis, and cancer.
CAS Number
2939933-09-0
Product Name Alternative
Phosphatase, hNTPDaseIN4, h-NTPDase-IN-4
Field of Research
Metabolism Research
Purity
99.92% (May vary between batches)
Solubility
DMF:56.04 mg/mL (100.01 mM)
Smiles
C (F) (F) (F) C=1C=C (C2=C3C (C (=CS3) C4=CC (C (F) (F) F) =CC (C (F) (F) F) =C4) =NC=N2) C=C (C (F) (F) F) C1
Molecular Formula
C22H8F12N2S
Molecular Weight
560.36
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

h-NTPDase-IN-4
CAS Number2939933-09-0
PubChem CID168510598
IUPAC Name4,7-bis[3,5-bis(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine
Molecular FormulaC22H8F12N2S
Molecular Weight560.4
XLogP8.1
Topological Polar Surface Area54
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count15
Rotatable Bond Count2
Heavy Atom Count37
Formal Charge0
Complexity750
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C2=CSC3=C2N=CN=C3C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C22H8F12N2S/c23-19(24,25)11-1-9(2-12(5-11)20(26,27)28)15-7-37-18-16(35-8-36-17(15)18)10-3-13(21(29,30)31)6-14(4-10)22(32,33)34/h1-8H
InChIKey
TYDAPAGFPMDHHZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of h-NTPDase-IN-4
CAS: 2939933-09-0
CID: 168510598
Formula: C22H8F12N2S
MW: 560.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight560.4
XLogP38.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count15
Rotatable Bond Count2
Exact Mass560.0216574
Monoisotopic Mass560.0216574
Topological Polar Surface Area54 Ų
Heavy Atom Count37
Formal Charge0
Complexity750
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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