General Information of the Compound
| Compound ID |
CP0225943
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| Compound Name |
1-Butyl-3,7-dihydro-purine-2,6-dione
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| Synonyms |
1-Butyl-3,7-dihydro-purine-2,6-dione
1-Butylxanthine
CHEMBL68278
SCHEMBL6233166
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| Structure |
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| Formula |
C9H12N4O2
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| Molecular Weight |
208.221
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| Canonical SMILES |
CCCCn1c(=O)[nH]c2nc[nH]c2c1=O
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| InChI |
InChI=1S/C9H12N4O2/c1-2-3-4-13-8(14)6-7(11-5-10-6)12-9(13)15/h5H,2-4H2,1H3,(H,10,11)(H,12,15)
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| InChIKey |
HZPVRRDNEDXPAJ-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01717, Adenosine receptor A1
Protein ID: PT01278, Adenosine receptor A2b
Clinical Information about the Compound