General Information of the Compound
| Compound ID |
CP0435642
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| Compound Name |
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2-(4-(hydroxymethyl)-1H-pyrazol-1-yl)-6-(quinazolin-2-ylamino)-9H-purin-9-yl)-tetrahydrofuran-3,4-diol
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| Structure |
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| Formula |
C22H21N9O5
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| Molecular Weight |
491.468
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ncc4ccccc4n3)nc(nc12)-n1cc(CO)cn1
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| InChI |
InChI=1S/C22H21N9O5/c32-8-11-5-25-31(7-11)22-28-18(27-21-23-6-12-3-1-2-4-13(12)26-21)15-19(29-22)30(10-24-15)20-17(35)16(34)14(9-33)36-20/h1-7,10,14,16-17,20,32-35H,8-9H2,(H,23,26,27,28,29)/t14-,16-,17-,20-/m1/s1
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| InChIKey |
JTJKCSSYQFNNON-WVSUBDOOSA-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