[3H]CGS 21680   Click here for help

GtoPdb Ligand ID: 424

Synonyms: [3H]-CGS21680
PDB Ligand  Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
Comment: The position of the tritiated hydrogen(s) is not specified in the available literature therefore our structure does not show the position of the radiolabel.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 12
Hydrogen bond donors 6
Rotatable bonds 11
Topological polar surface area 197.74
Molecular weight 499.22
XLogP 1.22
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCNC(=O)C1OC(C(C1O)O)n1cnc2c1nc(NCCc1ccc(cc1)CCC(=O)O)nc2N
Isomeric SMILES CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NCCc1ccc(cc1)CCC(=O)O)nc2N
InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
InChI Key PAOANWZGLPPROA-RQXXJAGISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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
Synonyms Click here for help
[3H]-CGS21680
Database Links Click here for help
Specialist databases
GPCRdb Ligand [3H]CGS 21680
Other databases
GtoPdb PubChem SID 135651144
PubChem CID 3086599
RCSB PDB Ligand NGI
Search Google for chemical match using the InChIKey PAOANWZGLPPROA-RQXXJAGISA-N
Search Google for chemicals with the same backbone PAOANWZGLPPROA
SynPHARM 1469 (in complex with A2A receptor)
UniChem Compound Search for chemical match using the InChIKey PAOANWZGLPPROA-RQXXJAGISA-N
UniChem Connectivity Search for chemical match using the InChIKey PAOANWZGLPPROA-RQXXJAGISA-N