General Information of the Compound
| Compound ID |
CP0552876
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| Compound Name |
[[(2R,3R,4S,5R)-5-[6-(benzylamino)-2-ethynylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
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| Structure |
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| Formula |
C20H22FN5O8P2
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| Molecular Weight |
541.369
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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(nc12)C#C
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| InChI |
InChI=1S/C20H22FN5O8P2/c1-2-14-24-18(22-8-12-6-4-3-5-7-12)16-19(25-14)26(10-23-16)20-15(21)17(27)13(34-20)9-33-36(31,32)11-35(28,29)30/h1,3-7,10,13,15,17,20,27H,8-9,11H2,(H,31,32)(H,22,24,25)(H2,28,29,30)/t13-,15+,17-,20-/m1/s1
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| InChIKey |
LBEZMRYZLIRXCV-YBLQJDFOSA-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