General Information of the Compound
| Compound ID |
CP0498034
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| Compound Name |
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(methylamino)-7H-purin-8(9H)-one
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| Structure |
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| Formula |
C20H17F2N5O2
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| Molecular Weight |
397.385
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| Canonical SMILES |
CNc1ncc2n(Cc3c(F)cccc3F)c(=O)n(-c3cccc(OC)c3)c2n1
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| InChI |
InChI=1S/C20H17F2N5O2/c1-23-19-24-10-17-18(25-19)27(12-5-3-6-13(9-12)29-2)20(28)26(17)11-14-15(21)7-4-8-16(14)22/h3-10H,11H2,1-2H3,(H,23,24,25)
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| InChIKey |
ZGPSYEBKBSDPDD-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