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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)
1. Ji X, Kim YC, Ahern DG, Linden J, Jacobson KA. (2001)
[3H]MRS 1754, a selective antagonist radioligand for A(2B) adenosine receptors.
Biochem Pharmacol, 61 (6): 657-63. [PMID:11266650]
2. Kim J, Wess J, van Rhee AM, Schöneberg T, Jacobson KA. (1995)
Site-directed mutagenesis identifies residues involved in ligand recognition in the human A2a adenosine receptor.
J Biol Chem, 270 (23): 13987-97. [PMID:7775460]
3. Linden J, Thai T, Figler H, Jin X, Robeva AS. (1999)
Characterization of human A(2B) adenosine receptors: radioligand binding, western blotting, and coupling to G(q) in human embryonic kidney 293 cells and HMC-1 mast cells.
Mol Pharmacol, 56 (4): 705-13. [PMID:10496952]