General Information of the Compound
| Compound ID |
CP0493532
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| Compound Name |
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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| Structure |
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| Formula |
C19H23N7O6
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| Molecular Weight |
445.436
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| Canonical SMILES |
CCOc1cc(\C=N\Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)ccc1O
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| InChI |
InChI=1S/C19H23N7O6/c1-2-31-11-5-9(3-4-10(11)28)6-22-25-19-23-16(20)13-17(24-19)26(8-21-13)18-15(30)14(29)12(7-27)32-18/h3-6,8,12,14-15,18,27-30H,2,7H2,1H3,(H3,20,23,24,25)/b22-6+/t12-,14-,15-,18-/m1/s1
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| InChIKey |
TWRMWPJXMDFASL-UDAWVJFNSA-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