General Information of the Compound
| Compound ID |
CP0847767
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| Compound Name |
(S)-2-amino-4-(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methylthio)-N-((5-tert-butyl-1H-pyrazol-3-yl)methyl)butanamide
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| Structure |
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| Formula |
C22H33N9O4S
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| Molecular Weight |
519.632
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| Canonical SMILES |
CC(C)(C)c1cc(CNC(=O)[C@@H](N)CCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n[nH]1
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| InChI |
InChI=1S/C22H33N9O4S/c1-22(2,3)14-6-11(29-30-14)7-25-20(34)12(23)4-5-36-8-13-16(32)17(33)21(35-13)31-10-28-15-18(24)26-9-27-19(15)31/h6,9-10,12-13,16-17,21,32-33H,4-5,7-8,23H2,1-3H3,(H,25,34)(H,29,30)(H2,24,26,27)/t12-,13+,16+,17+,21+/m0/s1
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| InChIKey |
KPQHAEZHIHXVTG-PPZZINOQSA-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