General Information of the Compound
| Compound ID |
CP0471937
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| Compound Name |
(E)-N-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-3-phenylprop-2-enamide
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| Structure |
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| Formula |
C19H20N6O5
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| Molecular Weight |
412.406
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| Canonical SMILES |
Nc1nc(NC(=O)\C=C\c2ccccc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C19H20N6O5/c20-16-13-17(25(9-21-13)18-15(29)14(28)11(8-26)30-18)24-19(23-16)22-12(27)7-6-10-4-2-1-3-5-10/h1-7,9,11,14-15,18,26,28-29H,8H2,(H3,20,22,23,24,27)/b7-6+/t11-,14-,15-,18-/m1/s1
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| InChIKey |
DDCUXRNACUVAKE-HGBQRMJASA-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