General Information of the Compound
| Compound ID |
CP0891837
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| Compound Name |
(2R,3S,4R)-5-((R)-6-amino-2-phenylethynyl-9H-purin-3-yl)-3,4-dihydroxy-tetrahydro-furan-2-carboxylic acid methylamide
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| Structure |
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| Formula |
C20H19N5O4
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| Molecular Weight |
393.403
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| Canonical SMILES |
CCC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
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| InChI |
InChI=1S/C20H19N5O4/c1-2-12(26)17-15(27)16(28)20(29-17)25-10-22-14-18(21)23-13(24-19(14)25)9-8-11-6-4-3-5-7-11/h3-7,10,15-17,20,27-28H,2H2,1H3,(H2,21,23,24)/t15-,16+,17+,20+/m0/s1
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| InChIKey |
MBXWXPUSFDNWKE-TVKQPGBESA-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