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Adenosine receptor agonist 2

CAT: 0931-T211017-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T211017-01Size:10 mg
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CAS Number
2789709-35-7
Target
Adenosine Receptor
Related Pathways
GPCR/G Protein, Neuroscience
Bioactivity
Adenosine receptor agonist2 (Compound 10) is an agonist of the adenosine A2B receptor (A2BR) with an EC50 of 0.38 nM. It significantly inhibits the accumulation of cAMP and calcium ions. Adenosine receptor agonist2 is applicable in cardiovascular protection studies.
Smiles
C(=O)(C=1C(=C(SC1N)C2=CC=C(C=C2)C3=CN(CCCCCCNC4=C5C(N(C=N5)[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)=NC=N4)N=N3)C7=CC(C(F)(F)F)=CC=C7)C8=CC=CC=C8
Molecular Formula
C42H40F3N9O5S
Molecular Weight
839.89
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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Alternative Products

CatalogName
HY-176504Adenosine receptor agonist 2
SD2420-10mMRegadenoson (Adenosine Receptor agonist)
HY-162851Adenosine receptor agonist 1
217151Adenosine A2A Receptor Agonist I, Hydrochloride (CGS 21680)
217234BzATP Triethylammonium Salt (2’ (3’) -O- (4-Benzoylbenzoyl) adenosine-­5’-triphosphate tri (triethylammonium) Salt, P2X7 Purinergic Receptor Agonist, BZATP, 2 ,3 -O- (4-benzoylbenzoyl) ATP, P2X Purinergic Receptor Agonist, BZATP)
217148Adenosine A1 Receptor Agonist I, CPA ((2R,3R,4S,5R) -2- (6- (cyclopentylamino) -9H-purin-9-yl) -5- (hydroxymethyl) tetrahydrofuran-3,4-diol, N6-Cyclopentyl-adenosine)
217157Adenosine Receptor Agonist, NECA ((2S,3S,4R,5R) -5- (6-amino-9H-purin-9-yl) -N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide)
217149Adenosine A1 Receptor Agonist II, CCPA ((2R,3R,4S,5R) -2- (2-chloro-6- (cyclopentylamino) -9H-purin-9-yl) -5- (hydroxymethyl) tetrahydrofuran-3,4-diol, 2-Chloro-N6-cyclopentyladenosine)
TBI1158-250MG2-Chloroadenosine, A1 adenosine agonist
B1185-10TGR5 Receptor Agonist

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