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Apadenoson

CAT: 0931-T26641-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T26641-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
250386-15-3
Target
Others, Adenosine Receptor
Related Pathways
GPCR/G Protein, Others, Neuroscience
Bioactivity
Apadenoson is a potent Adenosine A2 receptor agonist with inhibitory effects on Adenosine A3 receptors with an IC of 45 nM. Apadenoson has anti-inflammatory activity and can be used to study neurological diseases.
Smiles
O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=C(C#CC[C@@H]4CC[C@@H](C(OC)=O)CC4)N3)O[C@H](C(NCC)=O)[C@H]1O
Molecular Formula
C23H30N6O6
Molecular Weight
486.52
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Apadenoson

Apadenoson is a selective A2a adenosine receptor agonist designed for use as a pharmacologic stress agent in cardiac perfusion imaging studies. It is developed by Bristol-Myers Squibb and is in phase II of clinical trials.

CAS Number250386-15-3
PubChem CID9805430
IUPAC Namemethyl 4-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate
Molecular FormulaC23H30N6O6
Molecular Weight486.5
XLogP0.8
Topological Polar Surface Area175
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity839
SMILES
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)C#CCC4CCC(CC4)C(=O)OC)N)O)O
InChI
InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12?,13?,16-,17+,18-,22+/m0/s1
InChIKey
FLEVIENZILQUKB-DMJMAAGCSA-N
Chemical Structure
2D Structure
2D structure of Apadenoson
CAS: 250386-15-3
CID: 9805430
Formula: C23H30N6O6
MW: 486.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.5
XLogP30.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass486.22268270
Monoisotopic Mass486.22268270
Topological Polar Surface Area175 Ų
Heavy Atom Count35
Formal Charge0
Complexity839
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS5802380Apadenoson TFA

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