General Information of the Compound
| Compound ID |
CP0438447
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| Compound Name |
3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid
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| Structure |
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| Formula |
C18H20N6O7S
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| Molecular Weight |
464.46
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| Canonical SMILES |
CNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(c3)S(O)(=O)=O)ncnc12
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| InChI |
InChI=1S/C18H20N6O7S/c1-19-17(27)14-12(25)13(26)18(31-14)24-8-23-11-15(21-7-22-16(11)24)20-6-9-3-2-4-10(5-9)32(28,29)30/h2-5,7-8,12-14,18,25-26H,6H2,1H3,(H,19,27)(H,20,21,22)(H,28,29,30)/t12-,13+,14-,18?/m0/s1
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| InChIKey |
YLBLAXOLWOEPLP-CDJKEZFESA-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