General Information of the Compound
| Compound ID |
CP0448573
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| Compound Name |
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(methoxyamino)-2-(pyridin-2-ylethynyl)-9H-purin-9-yl)tetrahydrofuran-3,4-diol
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| Synonyms |
BDBM50205697
CHEMBL223327
N6-methoxy-2-[(2-pyridinyl)ethynyl]adenosine
SCHEMBL4380052
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| Structure |
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| Formula |
C18H18N6O5
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| Molecular Weight |
398.379
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| Canonical SMILES |
CONc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C#Cc1ccccn1
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| InChI |
InChI=1S/C18H18N6O5/c1-28-23-16-13-17(22-12(21-16)6-5-10-4-2-3-7-19-10)24(9-20-13)18-15(27)14(26)11(8-25)29-18/h2-4,7,9,11,14-15,18,25-27H,8H2,1H3,(H,21,22,23)/t11-,14-,15-,18-/m1/s1
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| InChIKey |
CMMXTSNUEHRJEY-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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3
Clinical Information about the Compound