0LD
Summary
| Name: | (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 |
| Formula: | C20 H20 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 473.376 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| 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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| 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 |
