General Information of the Compound
| Compound ID |
CP0391657
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| Compound Name |
(2R,3R,4S,5R)-2-[6-(5-Chloro-2-methoxy-benzylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,4-diol
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| Structure |
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| Formula |
C18H20ClN5O5
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| Molecular Weight |
421.841
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| Canonical SMILES |
COc1ccc(Cl)cc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C18H20ClN5O5/c1-28-11-3-2-10(19)4-9(11)5-20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(6-25)29-18/h2-4,7-8,12,14-15,18,25-27H,5-6H2,1H3,(H,20,21,22)/t12-,14-,15-,18-/m1/s1
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| InChIKey |
GPTLISQFNJWPRC-SCFUHWHPSA-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