General Information of the Compound
| Compound ID |
CP0491862
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| Compound Name |
(2R,3R,4R,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(2-fluorophenyl)sulfanylmethyl]-3-methyloxolane-3,4-diol
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| Structure |
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| Formula |
C22H26FN5O3S
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| Molecular Weight |
459.547
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| Canonical SMILES |
C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)ncnc12
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| InChI |
InChI=1S/C22H26FN5O3S/c1-22(30)18(29)15(10-32-16-9-5-4-8-14(16)23)31-21(22)28-12-26-17-19(24-11-25-20(17)28)27-13-6-2-3-7-13/h4-5,8-9,11-13,15,18,21,29-30H,2-3,6-7,10H2,1H3,(H,24,25,27)/t15-,18-,21-,22-/m1/s1
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| InChIKey |
HLCHODGVFAWXHE-CSOSIKBCSA-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