General Information of the Compound
| Compound ID |
CP0163656
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| Compound Name |
(1R,2R,3S,4R,5S)-1-Hydroxymethyl-4-[6-(3-iodo-benzylamino)-purin-9-yl]-bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C19H20IN5O3
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| Molecular Weight |
493.305
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| Canonical SMILES |
OC[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(I)c3)ncnc12
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| InChI |
InChI=1S/C19H20IN5O3/c20-11-3-1-2-10(4-11)6-21-17-13-18(23-8-22-17)25(9-24-13)14-12-5-19(12,7-26)16(28)15(14)27/h1-4,8-9,12,14-16,26-28H,5-7H2,(H,21,22,23)/t12-,14-,15+,16+,19+/m1/s1
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| InChIKey |
VIXCVSNTFYSXDO-DPNDMPAOSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3