General Information of the Compound
| Compound ID |
CP0459671
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| Compound Name |
(2R,3R,4S)-2-(6-(3-Chlorobenzylamino)-9H-purin-9-yl)-tetrahydrothiophene-3,4-diol
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| Structure |
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| Formula |
C16H16ClN5O2S
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| Molecular Weight |
377.857
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| Canonical SMILES |
O[C@@H]1CS[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)ncnc12
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| InChI |
InChI=1S/C16H16ClN5O2S/c17-10-3-1-2-9(4-10)5-18-14-12-15(20-7-19-14)22(8-21-12)16-13(24)11(23)6-25-16/h1-4,7-8,11,13,16,23-24H,5-6H2,(H,18,19,20)/t11-,13-,16-/m1/s1
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| InChIKey |
CKXSTCOOOXXOLA-AXAPSJFSSA-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
Protein ID: PT01827, Adenosine receptor A3