General Information of the Compound
| Compound ID |
CP0463360
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| Compound Name |
1-(cyclopropylmethyl)-8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-7-methylpurine-2,6-dione
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| Structure |
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| Formula |
C22H20F2N4O3
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| Molecular Weight |
426.423
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| Canonical SMILES |
Cn1c(Cc2c(F)cccc2F)nc2n(Cc3ccco3)c(=O)n(CC3CC3)c(=O)c12
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| InChI |
InChI=1S/C22H20F2N4O3/c1-26-18(10-15-16(23)5-2-6-17(15)24)25-20-19(26)21(29)28(11-13-7-8-13)22(30)27(20)12-14-4-3-9-31-14/h2-6,9,13H,7-8,10-12H2,1H3
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| InChIKey |
WCFZQVPJCXXOQP-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