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GtoPdb Ligand ID: 451

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 119.21
Molecular weight 386.16
XLogP 4.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)O
Isomeric SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)O
InChI InChI=1S/C19H22N4O5/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(24)25/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)(H,24,25)
InChI Key QTMMGCYGCFXBFI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid
Database Links Click here for help
BindingDB Ligand 50008405
CAS Registry No. 96865-83-7 (source: Scifinder)
ChEMBL Ligand CHEMBL27041
GtoPdb PubChem SID 135651332
PubChem CID 126079
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Tocris
XCC
Cat. No. 4220