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Adenosine receptor agonist 2

CAT: 0804-HY-176504Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-176504Size:1 Each
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Description
Adenosine receptor agonist 2 (Compound 10) is an adenosine A2B receptor (A2BR) agonist with an EC50 of 0.38 nM. Adenosine receptor agonist 2 significantly inhibits the accumulation of cAMP and calcium. Adenosine receptor agonist 2 can be used for cardioprotection research[1].
CAS Number
2789709-35-7
UNSPSC
12352005
Target
Adenosine Receptor
Related Pathways
GPCR/G Protein
Field of Research
Cardiovascular Disease
Smiles
OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](N2C3=NC=NC(NCCCCCCN(N=N4)C=C4C(C=C5)=CC=C5C6=C(C7=CC(C(F)(F)F)=CC=C7)C(C(C8=CC=CC=C8)=O)=C(N)S6)=C3N=C2)O1
Molecular Formula
C42H40F3N9O5S
Molecular Weight
839.88
References & Citations
[1]Awalt JK, et al. Examining the Role of the Linker in Bitopic N6-Substituted Adenosine Derivatives Acting as Biased Adenosine A1 Receptor Agonists. J Med Chem. 2022 Jul 14;65 (13) :9076-9095.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Adenosine A2B receptor (A2BR)

Chemical Information

[2-amino-5-[4-[1-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]triazol-4-yl]phenyl]-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone
CAS Number2789709-35-7
PubChem CID168278159
IUPAC Name[2-amino-5-[4-[1-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]triazol-4-yl]phenyl]-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone
Molecular FormulaC42H40F3N9O5S
Molecular Weight839.9
XLogP6.6
Topological Polar Surface Area228
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count15
Heavy Atom Count60
Formal Charge0
Complexity1380
SMILES
C1=CC=C(C=C1)C(=O)C2=C(SC(=C2C3=CC(=CC=C3)C(F)(F)F)C4=CC=C(C=C4)C5=CN(N=N5)CCCCCCNC6=C7C(=NC=N6)N(C=N7)[C@H]8[C@@H]([C@@H]([C@H](O8)CO)O)O)N
InChI
InChI=1S/C42H40F3N9O5S/c43-42(44,45)28-12-8-11-27(19-28)31-32(34(56)25-9-4-3-5-10-25)38(46)60-37(31)26-15-13-24(14-16-26)29-20-53(52-51-29)18-7-2-1-6-17-47-39-33-40(49-22-48-39)54(23-50-33)41-36(58)35(57)30(21-55)59-41/h3-5,8-16,19-20,22-23,30,35-36,41,55,57-58H,1-2,6-7,17-18,21,46H2,(H,47,48,49)/t30-,35-,36-,41-/m1/s1
InChIKey
RFQBQUGNAHLERP-FYAOQCJLSA-N
Chemical Structure
2D Structure
2D structure of [2-amino-5-[4-[1-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]triazol-4-yl]phenyl]-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone
CAS: 2789709-35-7
CID: 168278159
Formula: C42H40F3N9O5S
MW: 839.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight839.9
XLogP36.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count15
Exact Mass839.28252107
Monoisotopic Mass839.28252107
Topological Polar Surface Area228 Ų
Heavy Atom Count60
Formal Charge0
Complexity1380
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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