General Information of the Compound
| Compound ID |
CP0269239
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| Compound Name |
(2S,3S,4R,5R)-3,4-Dihydroxy-5-{6-[3-(4-sulfamoyl-phenyl)-ureido]-purin-9-yl}-tetrahydro-furan-2-carboxylic acid ethylamide
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| Structure |
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| Formula |
C19H22N8O7S
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| Molecular Weight |
506.501
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3ccc(cc3)S(N)(=O)=O)ncnc12
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| InChI |
InChI=1S/C19H22N8O7S/c1-2-21-17(30)14-12(28)13(29)18(34-14)27-8-24-11-15(22-7-23-16(11)27)26-19(31)25-9-3-5-10(6-4-9)35(20,32)33/h3-8,12-14,18,28-29H,2H2,1H3,(H,21,30)(H2,20,32,33)(H2,22,23,25,26,31)/t12-,13+,14-,18+/m0/s1
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| InChIKey |
YDKMYXRWFMGMSJ-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: PT01279, Adenosine receptor A3
Protein ID: PT01827, Adenosine receptor A3