2-(4-(2-Carboxyethyl)phenethylamino)-5'-N-ethylcarboxamidoadenosine

Base Information

• Chemical Name: 2-(4-(2-Carboxyethyl)phenethylamino)-5'-N-ethylcarboxamidoadenosine
• CAS No.: 120225-54-9
• Deprecated CAS: 124182-57-6,160009-89-2,160009-89-2
• Molecular Formula: C23H29N7O6
• Molecular Weight: 499.527
• UNII: T5HB1E831H
• DSSTox Substance ID: DTXSID6043882
• Nikkaji Number: J328.681I
• Wikipedia: CGS-21680
• Wikidata: Q5010992
• Pharos Ligand ID: 1NM1VZDNF6YB
• Metabolomics Workbench ID: 66340
• ChEMBL ID: CHEMBL331372
• Mol file: 120225-54-9.mol

Synonyms:2-(4-(2-carboxyethyl)phenethylamino)-5'-N-ethylcarboxamidoadenosine;2-p-(2-carboxyethyl)phenethylamino-5'-N-ethylcarboxamidoadenosine hydrochloride;Benzenepropanoic acid, 4-(2-((6-amino-9-(N-ethyl-beta-D-ribofuranuronamidosyl)-9H-purin-2-yl)amino)ethyl)-;CGS 21680;CGS 21680A;CGS-21680C;CGS21680

Chemical Property of 2-(4-(2-Carboxyethyl)phenethylamino)-5'-N-ethylcarboxamidoadenosine

Chemical Property:

• PKA: 4.67±0.10(Predicted)
• PSA: 197.74000
• Density: 1.6 g/cm³
• LogP: 0.88070
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Solubility.: Soluble up to 3.4 mg/mL in DMSO and 20 mg/mL in 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin.
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 10
• Exact Mass: 499.21793167
• Heavy Atom Count: 36
• Complexity: 755

Purity/Quality:

98%Min ^*data from raw suppliers

3-(4-(2-((6-Amino-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydro-furan-2-yl)-9H-purin-2-yl)amino)ethyl)phenyl)propanoic acid hydrochloride 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)O)N)O)O
• Isomeric SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)O)N)O)O
• Uses: CGS 21680 hydrochloride is currently used in research in studying neuronal transmission, also in respiration. CGS 21680 is commonly used to study the actions of the adenosine A2A receptor in cells and tissues. CGS 21680 HCl is an adenosine A2 receptor agonist with IC50 of 22 nM, exhibits 140-fold over A1 receptor. CGS 21680C effectively increases coronary flow with an ED25 value of 1.8 nM. In hippocampal slices, CGS 21680 apis weak agonist on pre- and postsynaptic measures of electrophysiologicaJ activity.