General Information of the Compound
| Compound ID |
CP0393989
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| Compound Name |
(2S,3S,4R)-5-[6-[[4-(dimethylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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| Structure |
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| Formula |
C21H26N8O7S
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| Molecular Weight |
534.555
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| Canonical SMILES |
CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC(=O)Nc3ccc(cc3)S(=O)(=O)N(C)C)ncnc12
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| InChI |
InChI=1S/C21H26N8O7S/c1-4-22-19(32)16-14(30)15(31)20(36-16)29-10-25-13-17(23-9-24-18(13)29)27-21(33)26-11-5-7-12(8-6-11)37(34,35)28(2)3/h5-10,14-16,20,30-31H,4H2,1-3H3,(H,22,32)(H2,23,24,26,27,33)/t14-,15+,16-,20?/m0/s1
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| InChIKey |
OBANGDGIURMRFI-BITNSZHFSA-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