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MRS8028

CAT: 0013-GTR19236351-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19236351-02Size:50 mg
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Description
MRS8028 is a potent and selective A3 adenosine receptor (A3AR) agonist with a Ki of 2.44 nM at the human receptor. Its research applications include investigating mechanisms in models of neuropathic pain, ischemia-reperfusion injury, and inflammation, based on findings from both in vitro and in vivo studies.
CAS Number
1784714-67-5
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
C (NC) (=O) [C@]12[C@] (C1) ([C@H] ([C@H] (O) [C@@H]2O) N3C=4C (N=C3) =C (NCC) N=C (C#CC=5SC (Cl) =CC5) N4) [H]
Molecular Formula
C21H21ClN6O3S
Molecular Weight
472.95
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CAS Number1784714-67-5
PubChem CID122188570
IUPAC Name(1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular FormulaC21H21ClN6O3S
Molecular Weight472.9
XLogP2
Topological Polar Surface Area153
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity824
SMILES
CCNC1=C2C(=NC(=N1)C#CC3=CC=C(S3)Cl)N(C=N2)[C@@H]4[C@H]5C[C@]5([C@H]([C@H]4O)O)C(=O)NC
InChI
InChI=1S/C21H21ClN6O3S/c1-3-24-18-14-19(27-13(26-18)7-5-10-4-6-12(22)32-10)28(9-25-14)15-11-8-21(11,20(31)23-2)17(30)16(15)29/h4,6,9,11,15-17,29-30H,3,8H2,1-2H3,(H,23,31)(H,24,26,27)/t11-,15-,16+,17+,21+/m1/s1
InChIKey
QINHVPXTCNLQAU-RUZZFIIFSA-N
Chemical Structure
2D Structure
2D structure of (1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CAS: 1784714-67-5
CID: 122188570
Formula: C21H21ClN6O3S
MW: 472.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.9
XLogP32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass472.1084374
Monoisotopic Mass472.1084374
Topological Polar Surface Area153 Ų
Heavy Atom Count32
Formal Charge0
Complexity824
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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