General Information of the Compound
| Compound ID |
CP0169092
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| Compound Name |
(1S,2R,3S,4R,5S)-4-[2-chloro-6-[di(cyclobutyl)methylamino]purin-9-yl]-1-(chloromethyl)bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C21H27Cl2N5O2
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| Molecular Weight |
452.386
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| Canonical SMILES |
O[C@@H]1[C@H](O)[C@]2(CCl)C[C@@H]2[C@H]1n1cnc2c(NC(C3CCC3)C3CCC3)nc(Cl)nc12
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| InChI |
InChI=1S/C21H27Cl2N5O2/c22-8-21-7-12(21)15(16(29)17(21)30)28-9-24-14-18(26-20(23)27-19(14)28)25-13(10-3-1-4-10)11-5-2-6-11/h9-13,15-17,29-30H,1-8H2,(H,25,26,27)/t12-,15-,16+,17+,21+/m1/s1
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| InChIKey |
BEQHYAAIFYRXLC-MXKWNSRKSA-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: PT05020, Adenosine receptor A1
Protein ID: PT00840, Adenosine receptor A1
Protein ID: PT05025, Adenosine receptor A3
Protein ID: PT01279, Adenosine receptor A3