General Information of the Compound
| Compound ID |
CP0449772
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| Compound Name |
1-(6-(cyclopentylamino)-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-9H-purin-2-yl)-N-methyl-1H-pyrazole-4-carboxamide
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| Structure |
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| Formula |
C20H26N8O5
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| Molecular Weight |
458.479
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| Canonical SMILES |
CNC(=O)c1cnn(c1)-c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
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| InChI |
InChI=1S/C20H26N8O5/c1-21-18(32)10-6-23-28(7-10)20-25-16(24-11-4-2-3-5-11)13-17(26-20)27(9-22-13)19-15(31)14(30)12(8-29)33-19/h6-7,9,11-12,14-15,19,29-31H,2-5,8H2,1H3,(H,21,32)(H,24,25,26)/t12-,14-,15-,19-/m1/s1
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| InChIKey |
XNMZVFLCYIWGKD-QEPJRFBGSA-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