0LD
概要
表記: | (5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
組成式: | C20 H20 N5 O7 P |
電荷: | 0 |
化学式量: | 473.376 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | (5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
OpenEye OEToolkits | 1.7.6 | [6-methyl-5-oxidanyl-4-[[(7-oxidanyl-6-oxidanylidene-2-phenyl-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2cn(nc2N(O)C3=O)c4ccccc4)C |
InChI | InChI | 1.03 | InChI=1S/C20H20N5O7P/c1-12-18(26)16(14(8-21-12)11-32-33(29,30)31)9-22-17-7-13-10-24(15-5-3-2-4-6-15)23-19(13)25(28)20(17)27/h2-8,10,22,26,28H,9,11H2,1H3,(H2,29,30,31) |
InChIKey | InChI | 1.03 | FBCNGBFCTRTRCW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cn(nc3N(O)C2=O)c4ccccc4)c1O |
SMILES | CACTVS | 3.370 | Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cn(nc3N(O)C2=O)c4ccccc4)c1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cn(nc3N(C2=O)O)c4ccccc4)O |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cn(nc3N(C2=O)O)c4ccccc4)O |