General Information of the Compound
| Compound ID |
CP0518339
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| Compound Name |
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[2-methyl-3-(4-propan-2-ylphenyl)propylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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| Structure |
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| Formula |
C23H31N7O4
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| Molecular Weight |
469.546
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| Canonical SMILES |
CC(Cc1ccc(cc1)C(C)C)\C=N\Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
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| InChI |
InChI=1S/C23H31N7O4/c1-12(2)15-6-4-14(5-7-15)8-13(3)9-26-29-23-27-20(24)17-21(28-23)30(11-25-17)22-19(33)18(32)16(10-31)34-22/h4-7,9,11-13,16,18-19,22,31-33H,8,10H2,1-3H3,(H3,24,27,28,29)/b26-9+/t13?,16-,18-,19-,22-/m1/s1
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| InChIKey |
AIOSZHDLBCMUEO-FXDAFLNFSA-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