General Information of the Compound
| Compound ID |
CP0418018
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| Compound Name |
(1R,2R,3S,4R,5S)-4-[6-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-2-iodopurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
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| Structure |
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| Formula |
C20H22IN5O4
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| Molecular Weight |
523.331
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| Canonical SMILES |
COc1cc(CCNc2nc(I)nc3n(cnc23)[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)ccc1O
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| InChI |
InChI=1S/C20H22IN5O4/c1-30-13-6-9(2-3-12(13)27)4-5-22-18-14-19(25-20(21)24-18)26(8-23-14)15-10-7-11(10)16(28)17(15)29/h2-3,6,8,10-11,15-17,27-29H,4-5,7H2,1H3,(H,22,24,25)/t10-,11+,15+,16+,17-/m0/s1
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| InChIKey |
BWDZEHXVRWXHDH-IIFPJAJBSA-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: PT01279, Adenosine receptor A3
Protein ID: PT05025, Adenosine receptor A3