General Information of the Compound
| Compound ID |
CP0437023
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| Compound Name |
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-[2-[3-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol
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| Structure |
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| Formula |
C20H18F3N5O5
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| Molecular Weight |
465.388
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| Canonical SMILES |
CONc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C#Cc1cccc(c1)C(F)(F)F
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| InChI |
InChI=1S/C20H18F3N5O5/c1-32-27-17-14-18(28(9-24-14)19-16(31)15(30)12(8-29)33-19)26-13(25-17)6-5-10-3-2-4-11(7-10)20(21,22)23/h2-4,7,9,12,15-16,19,29-31H,8H2,1H3,(H,25,26,27)/t12-,15-,16-,19-/m1/s1
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| InChIKey |
MJKYCZALEBGGSJ-BGIGGGFGSA-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