General Information of the Compound
| Compound ID |
CP0372710
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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]-(4-methylpiperazin-1-yl)methanone
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| Structure |
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| Formula |
C22H25ClIN7O3S
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| Molecular Weight |
629.912
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| Canonical SMILES |
CN1CCN(CC1)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/C22H25ClIN7O3S/c1-29-5-7-30(8-6-29)20(34)17-15(32)16(33)21(35-17)31-11-26-14-18(27-22(23)28-19(14)31)25-10-12-3-2-4-13(24)9-12/h2-4,9,11,15-17,21,32-33H,5-8,10H2,1H3,(H,25,27,28)/t15-,16+,17-,21+/m0/s1
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| InChIKey |
MYBNXQKFNAUZPY-GRXQJBFDSA-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