NECA   Click here for help

GtoPdb Ligand ID: 377

Synonyms: 5'-N-ethylcarboxamidoadenosine
PDB Ligand
Compound class: Synthetic organic
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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 308.12
XLogP -0.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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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
References
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Why are A(2B) receptors low-affinity adenosine receptors? Mutation of Asn273 to Tyr increases affinity of human A(2B) receptor for 2-(1-Hexynyl)adenosine.
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12. Olah ME, Jacobson KA, Stiles GL. (1994)
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Molecular cloning and characterization of the human A3 adenosine receptor.
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A threonine residue in the seventh transmembrane domain of the human A1 adenosine receptor mediates specific agonist binding.
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