General Information of the Compound
| Compound ID |
CP0500542
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| Compound Name |
[(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]urea
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| Structure |
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| Formula |
C18H19ClIN7O4
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| Molecular Weight |
559.752
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| Canonical SMILES |
NC(=O)N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
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| InChI |
InChI=1S/C18H19ClIN7O4/c19-17-25-14(22-5-8-2-1-3-9(20)4-8)12-15(26-17)27(7-23-12)16-13(29)11(24-18(21)30)10(6-28)31-16/h1-4,7,10-11,13,16,28-29H,5-6H2,(H3,21,24,30)(H,22,25,26)/t10-,11-,13-,16-/m1/s1
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| InChIKey |
IXLMSDHDBVEJIM-QQHRNGFRSA-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