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H-NTPDase-IN-5

CAT: 0013-GTR19218989-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218989-01Size:25 mg
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Description
H-NTPDase-IN-5 is a potent pan-inhibitor of human NTPDases, demonstrating sub-micromolar to low micromolar IC50 values against isoforms 1, 2, 3, and 8. This small molecule is a valuable research tool for investigating purinergic signaling in various in vitro and in vivo models of inflammation, thrombosis, and cancer.
CAS Number
2939932-93-9
Field of Research
Metabolism Research
Smiles
O (CC1=CC=CC=C1) C2=CC=C (C=3C=4C (=C (N=CN4) N5CCOCC5) SC3) C=C2
Molecular Formula
C23H21N3O2S
Molecular Weight
403.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

h-NTPDase-IN-5
CAS Number2939932-93-9
PubChem CID168510599
IUPAC Name4-[7-(4-phenylmethoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
Molecular FormulaC23H21N3O2S
Molecular Weight403.5
XLogP4.5
Topological Polar Surface Area75.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity504
SMILES
C1COCCN1C2=NC=NC3=C2SC=C3C4=CC=C(C=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C23H21N3O2S/c1-2-4-17(5-3-1)14-28-19-8-6-18(7-9-19)20-15-29-22-21(20)24-16-25-23(22)26-10-12-27-13-11-26/h1-9,15-16H,10-14H2
InChIKey
MROHNNNFVHSHQZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of h-NTPDase-IN-5
CAS: 2939932-93-9
CID: 168510599
Formula: C23H21N3O2S
MW: 403.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight403.5
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass403.13544809
Monoisotopic Mass403.13544809
Topological Polar Surface Area75.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity504
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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