General Information of the Compound
| Compound ID |
CP0444810
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| Compound Name |
N-[4-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]phenyl]acetamide
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| Structure |
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| Formula |
C19H22N8O5
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| Molecular Weight |
442.436
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| Canonical SMILES |
CC(=O)Nc1ccc(\C=N\Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
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| InChI |
InChI=1S/C19H22N8O5/c1-9(29)23-11-4-2-10(3-5-11)6-22-26-19-24-16(20)13-17(25-19)27(8-21-13)18-15(31)14(30)12(7-28)32-18/h2-6,8,12,14-15,18,28,30-31H,7H2,1H3,(H,23,29)(H3,20,24,25,26)/b22-6+/t12-,14-,15-,18-/m1/s1
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| InChIKey |
IWPAWGWRGPANFS-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