General Information of the Compound
| Compound ID |
CP0460291
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| Compound Name |
4-Amino-5-[2-chloro-6-(3-iodo-benzylamino)-purin-9-yl]-tetrahydro-furan-2-carboxylic acid methylamide
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| Structure |
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| Formula |
C18H19ClIN7O2
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| Molecular Weight |
527.754
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| Canonical SMILES |
CNC(=O)[C@@H]1C[C@H](N)[C@@H](O1)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
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| InChI |
InChI=1S/C18H19ClIN7O2/c1-22-16(28)12-6-11(21)17(29-12)27-8-24-13-14(25-18(19)26-15(13)27)23-7-9-3-2-4-10(20)5-9/h2-5,8,11-12,17H,6-7,21H2,1H3,(H,22,28)(H,23,25,26)/t11-,12-,17+/m0/s1
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| InChIKey |
BJVZKVDNIYWWSB-NVGCLXPQSA-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: PT01608, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3
Protein ID: PT01827, Adenosine receptor A3