General Information of the Compound
| Compound ID |
CP0249403
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| Compound Name |
1,3-dimethyl-8-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
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| Structure |
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| Formula |
C21H19F3N6O2S
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| Molecular Weight |
476.484
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| Canonical SMILES |
Cn1c2nc3CN(Cc4csc(n4)-c4ccc(cc4)C(F)(F)F)CCn3c2c(=O)n(C)c1=O
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| InChI |
InChI=1S/C21H19F3N6O2S/c1-27-17-16(19(31)28(2)20(27)32)30-8-7-29(10-15(30)26-17)9-14-11-33-18(25-14)12-3-5-13(6-4-12)21(22,23)24/h3-6,11H,7-10H2,1-2H3
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| InChIKey |
ZQRIIWBOYPCWHS-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3