General Information of the Compound
| Compound ID |
CP0537539
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| Compound Name |
[[(2R,3R,4S,5R)-5-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
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| Structure |
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| Formula |
C18H20Cl2FN5O8P2
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| Molecular Weight |
586.237
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| Canonical SMILES |
O[C@@H]1[C@@H](COP(O)(=O)CP(O)(O)=O)O[C@H]([C@H]1F)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12
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| InChI |
InChI=1S/C18H20Cl2FN5O8P2/c19-10-3-1-2-9(4-10)5-22-15-13-16(25-18(20)24-15)26(7-23-13)17-12(21)14(27)11(34-17)6-33-36(31,32)8-35(28,29)30/h1-4,7,11-12,14,17,27H,5-6,8H2,(H,31,32)(H,22,24,25)(H2,28,29,30)/t11-,12+,14-,17-/m1/s1
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| InChIKey |
JQTHDETUFUUVEM-DMVWFOPNSA-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