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PSB 0777 (ammonium)

CAT: 0804-HY-136233-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-136233-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PSB 0777 ammonium is a potent and selective adenosine A2A receptor full agonist with Ki values of 44.4 nM, 360 nM for rat and human A2A receptors, respectively. PSB 0777 ammonium has Ki values of ≥10000 nM, 541 nM for rat and human A1 receptors, respectively. PSB 0777 ammonium shows poor brain penetrant and perorally non-absorbable effect. PSB 0777 ammonium has the potential for inflammatory bowel disease (IBS) research research[1][2][3].
CAS Number
2122196-16-9
UNSPSC
12352005
Target
Adenosine Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/psb-0777-ammonium.html
Solubility
10 mM in DMSO
Smiles
OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C(N=C(SCCC4=CC=C(S(=O)([O-])=O)C=C4)N=C32)N)O1)O)O.[NH4+]
Molecular Formula
C18H24N6O7S2
Molecular Weight
500.55
References & Citations
[1]Ali El-Tayeb, et al. Development of Polar Adenosine A2A Receptor Agonists for Inflammatory Bowel Disease: Synergism with A2B Antagonists. ACS Med Chem Lett. 2011 Oct 10;2 (12) :890-5.|[2]Jesse Lea Carlin, et al.Activation of adenosine A 2A or A 2B receptors causes hypothermia in mice. Neuropharmacology. 2018 Sep 1;139:268-278.|[3]L Antonioli, et al. Anti-inflammatory effect of a novel locally acting A 2A receptor agonist in a rat model of oxazolone-induced colitis. Purinergic Signal. 2018 Mar;14 (1) :27-36.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

PSB 0777 ammonium salt
CAS Number2122196-16-9
PubChem CID90488932
IUPAC Name4-[2-[6-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfanylethyl]benzenesulfonic acid;azane
Molecular FormulaC18H24N6O7S2
Molecular Weight500.6
Topological Polar Surface Area229
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity736
SMILES
C1=CC(=CC=C1CCSC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)N)S(=O)(=O)O.N
InChI
InChI=1S/C18H21N5O7S2.H3N/c19-15-12-16(23(8-20-12)17-14(26)13(25)11(7-24)30-17)22-18(21-15)31-6-5-9-1-3-10(4-2-9)32(27,28)29;/h1-4,8,11,13-14,17,24-26H,5-7H2,(H2,19,21,22)(H,27,28,29);1H3/t11-,13-,14+,17-;/m1./s1
InChIKey
AYQGFWKUGKSGCZ-VSAOVUCUSA-N
Chemical Structure
2D Structure
2D structure of PSB 0777 ammonium salt
CAS: 2122196-16-9
CID: 90488932
Formula: C18H24N6O7S2
MW: 500.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight500.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass500.11478947
Monoisotopic Mass500.11478947
Topological Polar Surface Area229 Ų
Heavy Atom Count33
Formal Charge0
Complexity736
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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