General Information of the Compound
| Compound ID |
CP0552487
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| Compound Name |
2-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
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| Formula |
C19H21ClN5O9P
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| Molecular Weight |
529.83
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| Canonical SMILES |
O[C@@H]1[C@@H](COC(C(O)=O)P(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(NCc3ccccc3)nc(Cl)nc12
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| InChI |
InChI=1S/C19H21ClN5O9P/c20-19-23-14(21-6-9-4-2-1-3-5-9)11-15(24-19)25(8-22-11)16-13(27)12(26)10(34-16)7-33-18(17(28)29)35(30,31)32/h1-5,8,10,12-13,16,18,26-27H,6-7H2,(H,28,29)(H,21,23,24)(H2,30,31,32)/t10-,12-,13-,16-,18?/m1/s1
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| InChIKey |
MPAHJMPNALURLS-CMAHQRSQSA-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