General Information of the Compound
| Compound ID |
CP0442073
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| Compound Name |
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolane-2-carboxamide
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| Structure |
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| Formula |
C22H24N6O5
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| Molecular Weight |
452.471
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NOC)nc(nc12)C#Cc1ccc(C)cc1
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| InChI |
InChI=1S/C22H24N6O5/c1-4-23-21(31)18-16(29)17(30)22(33-18)28-11-24-15-19(27-32-3)25-14(26-20(15)28)10-9-13-7-5-12(2)6-8-13/h5-8,11,16-18,22,29-30H,4H2,1-3H3,(H,23,31)(H,25,26,27)/t16-,17+,18-,22+/m0/s1
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| InChIKey |
KPJPDMWJONEJFH-RQXXJAGISA-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