2-phenylethylyl-adenosine derivative   Click here for help

GtoPdb Ligand ID: 5600

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 134.42
Molecular weight 408.15
XLogP 2.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)C1OC(C(C1O)O)n1cnc2c1nc(C#Cc1ccccc1)nc2NC
Isomeric SMILES CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#Cc1ccccc1)nc2NC
InChI InChI=1S/C20H20N6O4/c1-21-17-13-18(25-12(24-17)9-8-11-6-4-3-5-7-11)26(10-23-13)20-15(28)14(27)16(30-20)19(29)22-2/h3-7,10,14-16,20,27-28H,1-2H3,(H,22,29)(H,21,24,25)/t14-,15+,16-,20+/m0/s1
InChI Key PAFSPMXSTBOTSN-KSVNGYGVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]oxolane-2-carboxamide
Database Links Click here for help
ChEMBL Ligand CHEMBL574602
GtoPdb PubChem SID 178102235
PubChem CID 44598833
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