PENECA   Click here for help

GtoPdb Ligand ID: 378

Synonyms: 2-phenylethynyl-NECA | 2-phenylethynylNECA
Compound class: Synthetic organic
Comment: There is some variation in the structure for this compound represented on other databases. The structure shown here is that represented in the references [2] and [1] and on ChEMBL.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 4
Topological polar surface area 148.41
Molecular weight 408.15
XLogP 2.07
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCNC(=O)C1OC(C(C1O)O)n1cnc2c1nc(C#Cc1ccccc1)nc2N
Isomeric SMILES CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#Cc1ccccc1)nc2N
InChI InChI=1S/C20H20N6O4/c1-2-22-19(29)16-14(27)15(28)20(30-16)26-10-23-13-17(21)24-12(25-18(13)26)9-8-11-6-4-3-5-7-11/h3-7,10,14-16,20,27-28H,2H2,1H3,(H,22,29)(H2,21,24,25)/t14-,15+,16-,20+/m0/s1
InChI Key SWXXHYTUMIMRFO-KSVNGYGVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)-9H-purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Synonyms Click here for help
2-phenylethynyl-NECA | 2-phenylethynylNECA
Database Links Click here for help
Specialist databases
GPCRdb Ligand PENECA
Other databases
ChEMBL Ligand CHEMBL223270
GtoPdb PubChem SID 135650805
PubChem CID 9953255
Search Google for chemical match using the InChIKey SWXXHYTUMIMRFO-KSVNGYGVSA-N
Search Google for chemicals with the same backbone SWXXHYTUMIMRFO
UniChem Compound Search for chemical match using the InChIKey SWXXHYTUMIMRFO-KSVNGYGVSA-N
UniChem Connectivity Search for chemical match using the InChIKey SWXXHYTUMIMRFO-KSVNGYGVSA-N