General Information of the Compound
| Compound ID |
CP0399694
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| Compound Name |
(2S,3S,4R,5R)-2-[(2-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
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| Structure |
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| Formula |
C20H22FN5O4S
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| Molecular Weight |
447.492
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| Canonical SMILES |
O[C@@H]1[C@@H](CSc2ccccc2F)O[C@H]([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12
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| InChI |
InChI=1S/C20H22FN5O4S/c21-12-3-1-2-4-14(12)31-8-13-16(27)17(28)20(30-13)26-10-24-15-18(22-9-23-19(15)26)25-11-5-6-29-7-11/h1-4,9-11,13,16-17,20,27-28H,5-8H2,(H,22,23,25)/t11?,13-,16-,17-,20-/m1/s1
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| InChIKey |
XFBWHONCPLPUJK-OFGIKRIPSA-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