General Information of the Compound
| Compound ID |
CP0458861
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| Compound Name |
(2R,3R,4S,5R)-2-[6-amino-2-(3-hydroxy-3-phenylprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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| Structure |
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| Formula |
C19H19N5O5
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| Molecular Weight |
397.391
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| Canonical SMILES |
Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C#CC(O)c1ccccc1
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| InChI |
InChI=1S/C19H19N5O5/c20-17-14-18(24(9-21-14)19-16(28)15(27)12(8-25)29-19)23-13(22-17)7-6-11(26)10-4-2-1-3-5-10/h1-5,9,11-12,15-16,19,25-28H,8H2,(H2,20,22,23)/t11?,12-,15-,16-,19-/m1/s1
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| InChIKey |
CWAZQSMXHLXXQI-GDERYSGFSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3