General Information of the Compound
| Compound ID |
CP0439091
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| Compound Name |
(2R,3R,4S,5S)-2-(6-amino-2-((S)-1-hydroxy-3-phenylpropan-2-ylamino)-9H-purin-9-yl)-5-(4-methyl-1H-pyrazol-1-yl)tetrahydrofuran-3,4-diol
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| Structure |
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| Formula |
C23H28N8O3
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| Molecular Weight |
464.53
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| Canonical SMILES |
Cc1cnn(c1)[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12
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| InChI |
InChI=1S/C23H28N8O3/c1-13-9-26-31(10-13)17-8-16(19(33)20(17)34)30-12-25-18-21(24)28-23(29-22(18)30)27-15(11-32)7-14-5-3-2-4-6-14/h2-6,9-10,12,15-17,19-20,32-34H,7-8,11H2,1H3,(H3,24,27,28,29)/t15-,16+,17-,19-,20+/m0/s1
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| InChIKey |
LKBHTUWEPYNFEX-SQIBXOBRSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3