APNEA   

GtoPdb Ligand ID: 417

Synonyms: N6-2-(4-aminophenyl)ethyladenosine
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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
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
Compound class Synthetic organic
IUPAC Name
2-[6-[2-(4-aminophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Synonyms
N6-2-(4-aminophenyl)ethyladenosine
Database Links
ChEMBL Ligand CHEMBL326958
GtoPdb PubChem SID 135649949
PubChem CID 4397
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