[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.
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2D Structure
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Physico-chemical Properties
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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
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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
GtoPdb PubChem SID 135651144
PubChem CID 3086599
RCSB PDB Ligand NGI
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SynPHARM 1469 (in complex with A2A receptor)