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A2B receptor antagonist 1

CAT: 1410-M32740-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M32740-01Size:5 mg
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Description
A2B receptor antagonist 1 (EXAMPLE 9B) is a potent A2B adenosine receptor antagonist.
CAS Number
531506-36-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
392.45
Molecular Formula
C21H24N6O2
Notes
Research use only, not for human use.
Receptor
Adenosine Receptor

Chemical Information

A2B receptor antagonist 1
CAS Number531506-36-2
PubChem CID9821879
IUPAC Name8-(1-benzylpyrazol-4-yl)-1,3-dipropyl-7H-purine-2,6-dione
Molecular FormulaC21H24N6O2
Molecular Weight392.5
XLogP3.9
Topological Polar Surface Area87.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity596
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CN(N=C3)CC4=CC=CC=C4
InChI
InChI=1S/C21H24N6O2/c1-3-10-26-19-17(20(28)27(11-4-2)21(26)29)23-18(24-19)16-12-22-25(14-16)13-15-8-6-5-7-9-15/h5-9,12,14H,3-4,10-11,13H2,1-2H3,(H,23,24)
InChIKey
IWZAITCKZZQXCV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A2B receptor antagonist 1
CAS: 531506-36-2
CID: 9821879
Formula: C21H24N6O2
MW: 392.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.5
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass392.19607403
Monoisotopic Mass392.19607403
Topological Polar Surface Area87.1 Ų
Heavy Atom Count29
Formal Charge0
Complexity596
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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