General Information of the Compound
| Compound ID |
CP0485968
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| Compound Name |
2-{2-[4-(4-Chloro-phenyl)-pyrazol-1-yl]-6-methylamino-purin-9-yl}-5-hydroxymethyl-tetrahydro-furan-3,4-diol
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| Structure |
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| Formula |
C20H20ClN7O4
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| Molecular Weight |
457.878
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| Canonical SMILES |
CNc1nc(nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O)-n1cc(cn1)-c1ccc(Cl)cc1
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| InChI |
InChI=1S/C20H20ClN7O4/c1-22-17-14-18(27(9-23-14)19-16(31)15(30)13(8-29)32-19)26-20(25-17)28-7-11(6-24-28)10-2-4-12(21)5-3-10/h2-7,9,13,15-16,19,29-31H,8H2,1H3,(H,22,25,26)/t13-,15-,16-,19?/m1/s1
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| InChIKey |
YOMQVZJICIFAEN-XAUNWSGPSA-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