CPX   Click here for help

GtoPdb Ligand ID: 427

Synonyms: 1,3-dipropylxanthine
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 4
Topological polar surface area 72.68
Molecular weight 236.13
XLogP 3.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCn1c(=O)n(CCC)c2c(c1=O)[nH]cn2
Isomeric SMILES CCCn1c(=O)n(CCC)c2c(c1=O)[nH]cn2
InChI InChI=1S/C11H16N4O2/c1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17/h7H,3-6H2,1-2H3,(H,12,13)
InChI Key MJVIGUCNSRXAFO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1,3-dipropyl-7H-purine-2,6-dione
Synonyms Click here for help
1,3-dipropylxanthine
Database Links Click here for help
BindingDB Ligand 82032
CAS Registry No. 31542-62-8
ChEMBL Ligand CHEMBL157655
GtoPdb PubChem SID 135650137
PubChem CID 169317
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UniChem Connectivity Search for chemical match using the InChIKey MJVIGUCNSRXAFO-UHFFFAOYSA-N