General Information of the Compound
| Compound ID |
CP0428481
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| Compound Name |
(2R,3R,4S,5R)-2-(6-(p-toluidino)-2-(4-(hydroxymethyl)-1H-pyrazol-1-yl)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
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| Structure |
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| Formula |
C21H23N7O5
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| Molecular Weight |
453.459
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| Canonical SMILES |
Cc1ccc(Nc2nc(nc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)-n2cc(CO)cn2)cc1
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| InChI |
InChI=1S/C21H23N7O5/c1-11-2-4-13(5-3-11)24-18-15-19(26-21(25-18)28-7-12(8-29)6-23-28)27(10-22-15)20-17(32)16(31)14(9-30)33-20/h2-7,10,14,16-17,20,29-32H,8-9H2,1H3,(H,24,25,26)/t14-,16-,17-,20-/m1/s1
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| InChIKey |
FFXMREHKIUCCAM-WVSUBDOOSA-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
Protein ID: PT01279, Adenosine receptor A3