General Information of the Compound
| Compound ID |
CP0372713
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| Compound Name |
(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-N-propylthiolane-2-carboxamide
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| Structure |
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| Formula |
C21H24ClIN6O3S
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| Molecular Weight |
602.886
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| Canonical SMILES |
CCCN(C)C(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
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| InChI |
InChI=1S/C21H24ClIN6O3S/c1-3-7-28(2)19(32)16-14(30)15(31)20(33-16)29-10-25-13-17(26-21(22)27-18(13)29)24-9-11-5-4-6-12(23)8-11/h4-6,8,10,14-16,20,30-31H,3,7,9H2,1-2H3,(H,24,26,27)/t14-,15+,16-,20+/m0/s1
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| InChIKey |
KLCIFIUHOLBBDX-KSVNGYGVSA-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: PT01279, Adenosine receptor A3