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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
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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)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A2B receptor Hs Antagonist Antagonist 7.3 pKi - 1,3
pKi 7.3 [1,3]
A2A receptor Hs Antagonist Antagonist 6.2 pKi - 2
pKi 6.2 [2]