General Information of the Compound
| Compound ID |
CP0449467
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| Compound Name |
ethyl 1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(2R)-oxolan-2-yl]amino]purin-2-yl]pyrazole-4-carboxylate
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| Structure |
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| Formula |
C20H25N7O7
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| Molecular Weight |
475.462
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| Canonical SMILES |
CCOC(=O)c1cnn(c1)-c1nc(N[C@H]2CCCO2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
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| InChI |
InChI=1S/C20H25N7O7/c1-2-32-19(31)10-6-22-27(7-10)20-24-16(23-12-4-3-5-33-12)13-17(25-20)26(9-21-13)18-15(30)14(29)11(8-28)34-18/h6-7,9,11-12,14-15,18,28-30H,2-5,8H2,1H3,(H,23,24,25)/t11-,12-,14-,15-,18-/m1/s1
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| InChIKey |
QOUQHQPJIVDJRV-AJKMGBEJSA-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