General Information of the Compound
| Compound ID |
CP0489112
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| Compound Name |
8-[(2,6-difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione
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| Structure |
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| Formula |
C20H18F2N4O2S
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| Molecular Weight |
416.453
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| Canonical SMILES |
CCn1c(=O)n(Cc2cccs2)c2nc(Cc3c(F)cccc3F)n(C)c2c1=O
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| InChI |
InChI=1S/C20H18F2N4O2S/c1-3-25-19(27)17-18(26(20(25)28)11-12-6-5-9-29-12)23-16(24(17)2)10-13-14(21)7-4-8-15(13)22/h4-9H,3,10-11H2,1-2H3
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| InChIKey |
DMAYTDCOEDIJLM-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