General Information of the Compound
| Compound ID |
CP0444339
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| Compound Name |
[(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxythiolan-2-yl]-thiomorpholin-4-ylmethanone
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| Structure |
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| Formula |
C21H22ClIN6O3S2
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| Molecular Weight |
632.937
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| Canonical SMILES |
O[C@H]1[C@@H](O)[C@@H](S[C@@H]1C(=O)N1CCSCC1)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
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| InChI |
InChI=1S/C21H22ClIN6O3S2/c22-21-26-17(24-9-11-2-1-3-12(23)8-11)13-18(27-21)29(10-25-13)20-15(31)14(30)16(34-20)19(32)28-4-6-33-7-5-28/h1-3,8,10,14-16,20,30-31H,4-7,9H2,(H,24,26,27)/t14-,15+,16-,20+/m0/s1
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| InChIKey |
BRURSPOWURURLR-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