General Information of the Compound
| Compound ID |
CP0442712
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| Compound Name |
(2R,3R,4S,5R)-2-[2-(4-benzyltriazol-1-yl)-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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| Structure |
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| Formula |
C20H22N8O4
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| Molecular Weight |
438.448
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| Canonical SMILES |
CNc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)-n1cc(Cc2ccccc2)nn1
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| InChI |
InChI=1S/C20H22N8O4/c1-21-17-14-18(27(10-22-14)19-16(31)15(30)13(9-29)32-19)24-20(23-17)28-8-12(25-26-28)7-11-5-3-2-4-6-11/h2-6,8,10,13,15-16,19,29-31H,7,9H2,1H3,(H,21,23,24)/t13-,15-,16-,19-/m1/s1
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| InChIKey |
WIMXXBHUJSFNRY-NVQRDWNXSA-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: PT01279, Adenosine receptor A3
Protein ID: PT01827, Adenosine receptor A3