General Information of the Compound
| Compound ID |
CP0393982
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| Compound Name |
(2S,3S,4R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoylamino]purin-9-yl]oxolane-2-carboxamide
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| Structure |
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| Formula |
C23H28N8O7S
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| Molecular Weight |
560.593
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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)N3CCCC3)ncnc12
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| InChI |
InChI=1S/C23H28N8O7S/c1-2-24-21(34)18-16(32)17(33)22(38-18)31-12-27-15-19(25-11-26-20(15)31)29-23(35)28-13-5-7-14(8-6-13)39(36,37)30-9-3-4-10-30/h5-8,11-12,16-18,22,32-33H,2-4,9-10H2,1H3,(H,24,34)(H2,25,26,28,29,35)/t16-,17+,18-,22?/m0/s1
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| InChIKey |
KHYJLPTZAVFTQO-OFRRTHGGSA-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