General Information of the Compound
| Compound ID |
CP0381922
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| Compound Name |
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(3-hydroxy-1-adamantyl)amino]purin-9-yl]oxolane-2-carboxamide
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| Structure |
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| Formula |
C22H30N6O5
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| Molecular Weight |
458.519
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC34CC5CC(CC(O)(C5)C3)C4)ncnc12
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| InChI |
InChI=1S/C22H30N6O5/c1-2-23-19(31)16-14(29)15(30)20(33-16)28-10-26-13-17(24-9-25-18(13)28)27-21-4-11-3-12(5-21)7-22(32,6-11)8-21/h9-12,14-16,20,29-30,32H,2-8H2,1H3,(H,23,31)(H,24,25,27)/t11?,12?,14-,15+,16-,20+,21?,22?/m0/s1
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| InChIKey |
SGRMKEOJKLIHFE-DXZNPHBGSA-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: PT01279, Adenosine receptor A3