General Information of the Compound
| Compound ID |
CP0499322
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| Compound Name |
1-(2-ethylsulfanylethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
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| Structure |
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| Formula |
C20H22N4O3S2
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| Molecular Weight |
430.555
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| Canonical SMILES |
CCSCCn1c(=O)n(Cc2ccco2)c2nc(Cc3cccs3)n(C)c2c1=O
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| InChI |
InChI=1S/C20H22N4O3S2/c1-3-28-11-8-23-19(25)17-18(24(20(23)26)13-14-6-4-9-27-14)21-16(22(17)2)12-15-7-5-10-29-15/h4-7,9-10H,3,8,11-13H2,1-2H3
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| InChIKey |
QZPINWXZBCTSMC-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: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b