General Information of the Compound
| Compound ID |
CP0529338
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| Compound Name |
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-[(3S)-3-hydroxy-3-phenylprop-1-ynyl]-6-(methylamino)purin-9-yl]oxolane-3,4-diol
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| Structure |
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| Formula |
C20H21N5O5
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| Molecular Weight |
411.418
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| Canonical SMILES |
CNc1nc(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/C20H21N5O5/c1-21-18-15-19(25(10-22-15)20-17(29)16(28)13(9-26)30-20)24-14(23-18)8-7-12(27)11-5-3-2-4-6-11/h2-6,10,12-13,16-17,20,26-29H,9H2,1H3,(H,21,23,24)/t12-,13-,16-,17-,20-/m1/s1
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| InChIKey |
JBOIOQGHPYQVRR-SXOQPLQPSA-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