General Information of the Compound
| Compound ID |
CP0398200
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| Compound Name |
(2R,3R,4S,5R)-2-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
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| Structure |
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| Formula |
C18H17ClFN9O3
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| Molecular Weight |
461.845
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| Canonical SMILES |
CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(Cl)cc3F)ncnc12
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| InChI |
InChI=1S/C18H17ClFN9O3/c1-2-29-26-16(25-27-29)14-12(30)13(31)18(32-14)28-7-23-11-15(21-6-22-17(11)28)24-10-4-3-8(19)5-9(10)20/h3-7,12-14,18,30-31H,2H2,1H3,(H,21,22,24)/t12-,13+,14-,18+/m0/s1
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| InChIKey |
SLEKQRJDUVSCPY-MOROJQBDSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3
Protein ID: PT01827, Adenosine receptor A3