compound 6c [PMID: 34435786]   Click here for help

GtoPdb Ligand ID: 11706

Compound class: Synthetic organic
Comment: Compound 6c is an A3 adenosine receptor agonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 127.18
Molecular weight 266.09
XLogP -0.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNc1ncnc2c1ncn2[C@@H]1SC[C@H]([C@H]1O)N
Isomeric SMILES O[C@H]1[C@@H](SC[C@H]1N)n1cnc2c(ncnc12)NC
InChI InChI=1S/C10H14N6OS/c1-12-8-6-9(14-3-13-8)16(4-15-6)10-7(17)5(11)2-18-10/h3-5,7,10,17H,2,11H2,1H3,(H,12,13,14)/t5-,7-,10-/m1/s1
InChI Key MEYWNRDHEXYZIX-VISXPRAWSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel