CPFPX   

GtoPdb Ligand ID: 5603

Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 72.68
Molecular weight 322.18
XLogP 4.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES FCCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C1CCCC1
Isomeric SMILES [18F]CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C1CCCC1
InChI InChI=1S/C16H23FN4O2/c1-2-9-21-15(22)12-14(20(16(21)23)10-5-8-17)19-13(18-12)11-6-3-4-7-11/h11H,2-10H2,1H3,(H,18,19)/i17-1
InChI Key GGGMDKJPUXTDAW-SJPDSGJFSA-N
Classification
Compound class Synthetic organic
IUPAC Name
8-cyclopentyl-3-(3-fluoranylpropyl)-1-propyl-7H-purine-2,6-dione
Database Links
ChEMBL Ligand CHEMBL2311146
GtoPdb PubChem SID 178102237
PubChem CID 5461879
Search Google for chemical match using the InChIKey GGGMDKJPUXTDAW-SJPDSGJFSA-N
Search Google for chemicals with the same backbone GGGMDKJPUXTDAW
Search UniChem for chemical match using the InChIKey GGGMDKJPUXTDAW-SJPDSGJFSA-N
Search UniChem for chemicals with the same backbone GGGMDKJPUXTDAW