General Information of the Compound
| Compound ID |
CP0447816
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| Compound Name |
1-Prop-2-ynyl-3,7-dihydro-purine-2,6-dione
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| Synonyms |
1-Prop-2-ynyl-3,7-dihydro-purine-2,6-dione
1-propargylxanthine
146830-81-1
1H-Purine-2,6-dione, 3,9-dihydro-1-(2-propyn-1-yl)-
BDBM50042217
CHEMBL67415
SCHEMBL3423318
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| Structure |
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| Formula |
C8H6N4O2
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| Molecular Weight |
190.162
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| Canonical SMILES |
O=c1[nH]c2nc[nH]c2c(=O)n1CC#C
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| InChI |
InChI=1S/C8H6N4O2/c1-2-3-12-7(13)5-6(10-4-9-5)11-8(12)14/h1,4H,3H2,(H,9,10)(H,11,14)
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| InChIKey |
HJYAFKKSAAYVHQ-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