DEPX   Click here for help

GtoPdb Ligand ID: 445

Synonyms: 1,3-diethyl-8-phenylxanthine | DPX
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 72.68
Molecular weight 284.13
XLogP 4.35
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCn1c2nc([nH]c2c(=O)n(c1=O)CC)c1ccccc1
Isomeric SMILES CCn1c2nc([nH]c2c(=O)n(c1=O)CC)c1ccccc1
InChI InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
InChI Key LVSWNSHUTPWCNF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1,3-diethyl-8-phenyl-7H-purine-2,6-dione
Synonyms Click here for help
1,3-diethyl-8-phenylxanthine | DPX
Database Links Click here for help
BindingDB Ligand 50018401
CAS Registry No. 75922-48-4 (source: Scifinder)
ChEMBL Ligand CHEMBL11348
GtoPdb PubChem SID 135650169
PubChem CID 1328
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