General Information of the Compound
| Compound ID |
CP0435782
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| Compound Name |
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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| Structure |
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| Formula |
C18H24ClN9O4
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| Molecular Weight |
465.902
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| Canonical SMILES |
CCCCc1nc(\C=N\Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c(Cl)[nH]1
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| InChI |
InChI=1S/C18H24ClN9O4/c1-2-3-4-10-23-8(14(19)24-10)5-22-27-18-25-15(20)11-16(26-18)28(7-21-11)17-13(31)12(30)9(6-29)32-17/h5,7,9,12-13,17,29-31H,2-4,6H2,1H3,(H,23,24)(H3,20,25,26,27)/b22-5+/t9-,12-,13-,17-/m1/s1
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| InChIKey |
RURQHXBBEOQUIE-YIKSQJPDSA-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