General Information of the Compound
| Compound ID |
CP0437161
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| Compound Name |
(2R,3R,4S,5R)-2-[6-(2-bicyclo[2.2.1]heptanylamino)-2-chloropurin-9-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]oxolane-3,4-diol
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| Structure |
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| Formula |
C22H28ClN7O3
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| Molecular Weight |
473.965
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| Canonical SMILES |
Cc1cc(C)n(C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(NC4CC5CCC4C5)nc(Cl)nc23)n1
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| InChI |
InChI=1S/C22H28ClN7O3/c1-10-5-11(2)30(28-10)8-15-17(31)18(32)21(33-15)29-9-24-16-19(26-22(23)27-20(16)29)25-14-7-12-3-4-13(14)6-12/h5,9,12-15,17-18,21,31-32H,3-4,6-8H2,1-2H3,(H,25,26,27)/t12?,13?,14?,15-,17-,18-,21-/m1/s1
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| InChIKey |
CXQNHVMLQKJWTA-YTUIEBAKSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3