General Information of the Compound
| Compound ID |
CP0435321
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| Compound Name |
(2S,3S,4R)-N-ethyl-3,4-dihydroxy-5-[6-[[4-(propylsulfamoyl)phenyl]carbamoylamino]purin-9-yl]oxolane-2-carboxamide
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| Structure |
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| Formula |
C22H28N8O7S
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| Molecular Weight |
548.582
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| Canonical SMILES |
CCCNS(=O)(=O)c1ccc(NC(=O)Nc2ncnc3n(cnc23)C2O[C@@H]([C@@H](O)[C@H]2O)C(=O)NCC)cc1
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| InChI |
InChI=1S/C22H28N8O7S/c1-3-9-27-38(35,36)13-7-5-12(6-8-13)28-22(34)29-18-14-19(25-10-24-18)30(11-26-14)21-16(32)15(31)17(37-21)20(33)23-4-2/h5-8,10-11,15-17,21,27,31-32H,3-4,9H2,1-2H3,(H,23,33)(H2,24,25,28,29,34)/t15-,16+,17-,21?/m0/s1
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| InChIKey |
SDQKYEZFWVBNCI-VDXVPGQCSA-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