General Information of the Compound
| Compound ID |
CP0455810
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| Compound Name |
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[[2,4-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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| Structure |
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| Formula |
C19H17F6N7O4
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| Molecular Weight |
521.378
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| Canonical SMILES |
Nc1nc(N\N=C\c2ccc(cc2C(F)(F)F)C(F)(F)F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C19H17F6N7O4/c20-18(21,22)8-2-1-7(9(3-8)19(23,24)25)4-28-31-17-29-14(26)11-15(30-17)32(6-27-11)16-13(35)12(34)10(5-33)36-16/h1-4,6,10,12-13,16,33-35H,5H2,(H3,26,29,30,31)/b28-4+/t10-,12-,13-,16-/m1/s1
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| InChIKey |
PFYMXIWUZUZYGG-VRBCEEMDSA-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