APNEA   Click here for help

GtoPdb Ligand ID: 417

Synonyms: N6-2-(4-aminophenyl)ethyladenosine
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 5
Rotatable bonds 6
Topological polar surface area 151.57
Molecular weight 386.17
XLogP 0.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCCc1ccc(cc1)N
Isomeric SMILES OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCCc1ccc(cc1)N
InChI InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)
InChI Key XTPOZVLRZZIEBW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[6-[2-(4-aminophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Synonyms Click here for help
N6-2-(4-aminophenyl)ethyladenosine
Database Links Click here for help
Specialist databases
GPCRdb Ligand APNEA
Other databases
ChEMBL Ligand CHEMBL326958
GtoPdb PubChem SID 135649949
PubChem CID 4397
Search Google for chemical match using the InChIKey XTPOZVLRZZIEBW-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey XTPOZVLRZZIEBW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey XTPOZVLRZZIEBW-UHFFFAOYSA-N