General Information of the Compound
| Compound ID |
CP0454464
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| Compound Name |
(2R,3R,4S,5S)-2-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol
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| Structure |
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| Formula |
C16H14Cl2FN5O3
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| Molecular Weight |
414.224
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| Canonical SMILES |
O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(Nc3ccc(Cl)cc3F)ncnc12
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| InChI |
InChI=1S/C16H14Cl2FN5O3/c17-4-10-12(25)13(26)16(27-10)24-6-22-11-14(20-5-21-15(11)24)23-9-2-1-7(18)3-8(9)19/h1-3,5-6,10,12-13,16,25-26H,4H2,(H,20,21,23)/t10-,12-,13-,16-/m1/s1
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| InChIKey |
DQQRUZXAWKTVAO-XNIJJKJLSA-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