General Information of the Compound
| Compound ID |
CP0552879
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| Compound Name |
[[(2R,3R,4S,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
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| Structure |
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| Formula |
C18H21ClFN5O8P2
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| Molecular Weight |
551.792
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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(NCc3ccccc3)nc(Cl)nc12
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| InChI |
InChI=1S/C18H21ClFN5O8P2/c19-18-23-15(21-6-10-4-2-1-3-5-10)13-16(24-18)25(8-22-13)17-12(20)14(26)11(33-17)7-32-35(30,31)9-34(27,28)29/h1-5,8,11-12,14,17,26H,6-7,9H2,(H,30,31)(H,21,23,24)(H2,27,28,29)/t11-,12+,14-,17-/m1/s1
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| InChIKey |
PPWDVNAHTXSWKW-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