FMG
Summary
| Name: | 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium |
| Formula: | C11 H16 F N5 O7 P |
| Formal charge: | 1 |
| Formula weight: | 380.246 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium |
| OpenEye OEToolkits | 1.5.0 | [(2R,3R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-7-ium-9-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1c2[n+](cn(c2N=C(N)N1)C3OC(C(O)C3F)COP(=O)(O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[n+]1cn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F)c3N=C(N)NC(=O)c13 |
| SMILES | CACTVS | 3.341 | C[n+]1cn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F)c3N=C(N)NC(=O)c13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)O)O)F |
| InChI | InChI | 1.03 | InChI=1S/C11H15FN5O7P/c1-16-3-17(8-6(16)9(19)15-11(13)14-8)10-5(12)7(18)4(24-10)2-23-25(20,21)22/h3-5,7,10,18H,2H2,1H3,(H4-,13,14,15,19,20,21,22)/p+1/t4-,5+,7-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | JUZJEHBSRYAJTC-GQTRHBFLSA-O |
