FDG
Summary
| Name: | 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7,9-dihydro-1H-purine-6,8-dione |
| Formula: | C10 H13 F N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 381.211 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7,9-dihydro-1H-purine-6,8-dione |
| OpenEye OEToolkits | 1.7.0 | [(2R,3R,4S,5R)-5-(2-azanyl-6,8-dioxo-1,7-dihydropurin-9-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC3OC(N2C(=O)NC1=C2N=C(N)NC1=O)C(F)C3O |
| SMILES_CANONICAL | CACTVS | 3.370 | NC1=NC2=C(NC(=O)N2[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F)C(=O)N1 |
| SMILES | CACTVS | 3.370 | NC1=NC2=C(NC(=O)N2[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C([C@@H]1[C@H]([C@@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)F)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)F)O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H13FN5O8P/c11-3-5(17)2(1-23-25(20,21)22)24-8(3)16-6-4(13-10(16)19)7(18)15-9(12)14-6/h2-3,5,8,17H,1H2,(H,13,19)(H2,20,21,22)(H3,12,14,15,18)/t2-,3+,5-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | UPQKRMLTATYYQE-HFZKREBBSA-N |
