General Information of the Compound
| Compound ID |
CP0506342
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| Compound Name |
3-(2-ethylsulfanylethyl)-8-phenyl-1-propyl-7H-purine-2,6-dione
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| Structure |
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| Formula |
C18H22N4O2S
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| Molecular Weight |
358.467
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| Canonical SMILES |
CCCn1c(=O)n(CCSCC)c2nc([nH]c2c1=O)-c1ccccc1
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| InChI |
InChI=1S/C18H22N4O2S/c1-3-10-22-17(23)14-16(21(18(22)24)11-12-25-4-2)20-15(19-14)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,19,20)
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| InChIKey |
MVVWCXJLPQXNJG-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3