General Information of the Compound
| Compound ID |
CP0374796
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| Compound Name |
2-(9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-2-(4-(hydroxymethyl)-1H-pyrazol-1-yl)-9H-purin-6-ylamino)isonicotinic acid
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| Structure |
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| Formula |
C20H20N8O7
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| Molecular Weight |
484.429
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3cc(ccn3)C(O)=O)nc(nc12)-n1cc(CO)cn1
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| InChI |
InChI=1S/C20H20N8O7/c29-6-9-4-23-28(5-9)20-25-16(24-12-3-10(19(33)34)1-2-21-12)13-17(26-20)27(8-22-13)18-15(32)14(31)11(7-30)35-18/h1-5,8,11,14-15,18,29-32H,6-7H2,(H,33,34)(H,21,24,25,26)/t11-,14-,15-,18-/m1/s1
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| InChIKey |
CUROGMTXGMQNAS-XKLVTHTNSA-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