General Information of the Compound
| Compound ID |
CP0395216
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| Compound Name |
(2R,3R,4S,5R)-2-[6-(ethylamino)-2-[(3S)-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 |
C21H23N5O5
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| Molecular Weight |
425.445
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| Canonical SMILES |
CCNc1nc(nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C#C[C@@H](O)c1ccccc1
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| InChI |
InChI=1S/C21H23N5O5/c1-2-22-19-16-20(26(11-23-16)21-18(30)17(29)14(10-27)31-21)25-15(24-19)9-8-13(28)12-6-4-3-5-7-12/h3-7,11,13-14,17-18,21,27-30H,2,10H2,1H3,(H,22,24,25)/t13-,14-,17-,18-,21-/m1/s1
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| InChIKey |
JBCZHYLZMXKPBJ-QHFMHODHSA-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