General Information of the Compound
| Compound ID |
CP0449773
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| Compound Name |
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2-(4-(hydroxymethyl)-1H-pyrazol-1-yl)-6-(4-(trifluoromethyl)phenylamino)-9H-purin-9-yl)-tetrahydrofuran-3,4-diol
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| Structure |
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| Formula |
C21H20F3N7O5
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| Molecular Weight |
507.429
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(cc3)C(F)(F)F)nc(nc12)-n1cc(CO)cn1
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| InChI |
InChI=1S/C21H20F3N7O5/c22-21(23,24)11-1-3-12(4-2-11)27-17-14-18(29-20(28-17)31-6-10(7-32)5-26-31)30(9-25-14)19-16(35)15(34)13(8-33)36-19/h1-6,9,13,15-16,19,32-35H,7-8H2,(H,27,28,29)/t13-,15-,16-,19-/m1/s1
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| InChIKey |
HOXSBAHBHXSZAI-NVQRDWNXSA-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: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3