General Information of the Compound
| Compound ID |
CP0455650
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| Compound Name |
(2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H-purin-9-yl)-N-cyclopropyl-3,4-dihydroxy-tetrahydrothiophene-2-carboxamide
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| Structure |
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| Formula |
C20H20ClIN6O3S
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| Molecular Weight |
586.843
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| Canonical SMILES |
O[C@H]1[C@@H](O)[C@@H](S[C@@H]1C(=O)NC1CC1)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
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| InChI |
InChI=1S/C20H20ClIN6O3S/c21-20-26-16(23-7-9-2-1-3-10(22)6-9)12-17(27-20)28(8-24-12)19-14(30)13(29)15(32-19)18(31)25-11-4-5-11/h1-3,6,8,11,13-15,19,29-30H,4-5,7H2,(H,25,31)(H,23,26,27)/t13-,14+,15-,19+/m0/s1
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| InChIKey |
UJZLLTCIXYYLAN-QCUYGVNKSA-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