General Information of the Compound
| Compound ID |
CP0149072
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| Compound Name |
9-[2-(4-hydroxyphenyl)ethyl]-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
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| Structure |
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| Formula |
C20H21N5O3
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| Molecular Weight |
379.42
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| Canonical SMILES |
Cn1c2nc3N(CCc4ccc(O)cc4)CCCn3c2c(=O)n(CC#C)c1=O
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| InChI |
InChI=1S/C20H21N5O3/c1-3-10-25-18(27)16-17(22(2)20(25)28)21-19-23(11-4-12-24(16)19)13-9-14-5-7-15(26)8-6-14/h1,5-8,26H,4,9-13H2,2H3
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| InChIKey |
WXFOODWTBXEZGF-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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3