General Information of the Compound
| Compound ID |
CP0445455
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| Compound Name |
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2-(4-(hydroxymethyl)-1H-pyrazol-1-yl)-6-(quinolin-2-ylamino)-9H-purin-9-yl)-tetrahydrofuran-3,4-diol
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| Structure |
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| Formula |
C23H22N8O5
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| Molecular Weight |
490.48
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc4ccccc4n3)nc(nc12)-n1cc(CO)cn1
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| InChI |
InChI=1S/C23H22N8O5/c32-9-12-7-25-31(8-12)23-28-20(27-16-6-5-13-3-1-2-4-14(13)26-16)17-21(29-23)30(11-24-17)22-19(35)18(34)15(10-33)36-22/h1-8,11,15,18-19,22,32-35H,9-10H2,(H,26,27,28,29)/t15-,18-,19-,22-/m1/s1
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| InChIKey |
SRIBBZYPMCZTHH-CIVUBGFFSA-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