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Chemical structure of CGS 21680 HCl

GC11978

CGS 21680 HCl

Also known as 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;hydrochloride

CGS 21680 HCl is a selective adenosine A2A receptor agonist with a Ki of 27 nM

ChemicalCAS124431-80-7MW535.98FormulaC23H30ClN7O6
CAS number
124431-80-7
Molecular weight
535.98
Formula
C23H30ClN7O6
Solubility
≥ 53·6mg/mL in DMSO
InChIKey
QPHVMNOEKKJYJO-MJWSIIAUSA-N
Catalogue number
GC11978
Brand
GLPBIO
Computed properties PubChem CID 10256643 · TPSA 198 Ų · H-bond donors 7 · H-bond acceptors 11
TPSA
198 Ų
H-bond donors
7
H-bond acceptors
11
Rotatable bonds
10
Heavy atoms
37

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.Cl

Computed descriptors from PubChem (CID 10256643), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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