General Information of the Compound
| Compound ID |
CP0461532
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| Compound Name |
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-[4-(4-propoxyphenyl)triazol-1-yl]purin-9-yl]oxolane-3,4-diol
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| Structure |
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| Formula |
C22H26N8O5
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| Molecular Weight |
482.501
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| Canonical SMILES |
CCCOc1ccc(cc1)-c1cn(nn1)-c1nc(NC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
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| InChI |
InChI=1S/C22H26N8O5/c1-3-8-34-13-6-4-12(5-7-13)14-9-30(28-27-14)22-25-19(23-2)16-20(26-22)29(11-24-16)21-18(33)17(32)15(10-31)35-21/h4-7,9,11,15,17-18,21,31-33H,3,8,10H2,1-2H3,(H,23,25,26)/t15-,17-,18-,21-/m1/s1
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| InChIKey |
HVRTYIRVPBOIOV-QTQZEZTPSA-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: PT01279, Adenosine receptor A3
Protein ID: PT01827, Adenosine receptor A3