General Information of the Compound
| Compound ID |
CP0469564
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| Compound Name |
2-[2-(1-Benzyl-1H-pyrazol-4-yl)-6-methylamino-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,4-diol
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| Structure |
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| Formula |
C21H23N7O4
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| Molecular Weight |
437.46
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| Canonical SMILES |
CNc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)-c1cnn(Cc2ccccc2)c1
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| InChI |
InChI=1S/C21H23N7O4/c1-22-19-15-20(28(11-23-15)21-17(31)16(30)14(10-29)32-21)26-18(25-19)13-7-24-27(9-13)8-12-5-3-2-4-6-12/h2-7,9,11,14,16-17,21,29-31H,8,10H2,1H3,(H,22,25,26)/t14-,16-,17-,21?/m1/s1
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| InChIKey |
OFZVELXCUDZJHE-BROWDQIMSA-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: PT01279, Adenosine receptor A3