General Information of the Compound
| Compound ID |
CP0316519
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| Compound Name |
(2S,3S,4R,5R)-5-(2-chloro-6-(methylamino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrothiophene-2-carboxamide
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| Structure |
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| Formula |
C12H15ClN6O3S
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| Molecular Weight |
358.811
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| Canonical SMILES |
CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(Cl)nc12
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| InChI |
InChI=1S/C12H15ClN6O3S/c1-14-8-4-9(18-12(13)17-8)19(3-16-4)11-6(21)5(20)7(23-11)10(22)15-2/h3,5-7,11,20-21H,1-2H3,(H,15,22)(H,14,17,18)/t5-,6+,7-,11+/m0/s1
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| InChIKey |
KQEDWUPJFFHILG-QMWPFBOUSA-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: PT01717, Adenosine receptor A1
Protein ID: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01608, Adenosine receptor A2a
Protein ID: PT01279, Adenosine receptor A3