2-hexynyl-NECA   

GtoPdb Ligand ID: 373

Synonyms: adenosine-5'-N-ethyluronamide | HE-NECA | HENECA | NECA
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 148.41
Molecular weight 388.19
XLogP 2.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCCC#Cc1nc(N)c2c(n1)n(cn2)C1OC(C(C1O)O)C(=O)NCC
Isomeric SMILES CCCCC#Cc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C(=O)NCC
InChI InChI=1S/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13+,14-,18+/m0/s1
InChI Key FDEACFAXFCKCHZ-MOROJQBDSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Synonyms
adenosine-5'-N-ethyluronamide | HE-NECA | HENECA | NECA
Database Links
CAS Registry No. 141018-30-6 (source: Scifinder)
ChEMBL Ligand CHEMBL410873
GtoPdb PubChem SID 135649703
PubChem CID 164437
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