NECA   

GtoPdb Ligand ID: 377

Synonyms: 5'-N-ethylcarboxamidoadenosine
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 4
Topological polar surface area 148.41
Molecular weight 308.12
XLogP -0.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCNC(=O)C1OC(C(C1O)O)n1cnc2c1ncnc2N
Isomeric SMILES CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
InChI Key JADDQZYHOWSFJD-FLNNQWSLSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Synonyms
5'-N-ethylcarboxamidoadenosine
Database Links
CAS Registry No. 35920-39-9 (source: Scifinder)
ChEBI CHEBI:73284
ChEMBL Ligand CHEMBL464859
GtoPdb PubChem SID 135650706
PubChem CID 448222
RCSB PDB Ligand NEC
Search Google for chemical match using the InChIKey JADDQZYHOWSFJD-FLNNQWSLSA-N
Search Google for chemicals with the same backbone JADDQZYHOWSFJD
Search UniChem for chemical match using the InChIKey JADDQZYHOWSFJD-FLNNQWSLSA-N
Search UniChem for chemicals with the same backbone JADDQZYHOWSFJD
SynPHARM 1467 (in complex with A2A receptor)

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NECA
Cat. No. 1691