EFG
Summary
| Name: | 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-1H-imidazo[2,1-b]purin-4(5H)-one |
| Synonyms: | 2'-F-N2,3-etheno-2'-deoxyarabinoguanosine |
| Formula: | C12 H13 F N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 389.233 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-1H-imidazo[2,1-b]purin-4(5H)-one |
| OpenEye OEToolkits | 1.7.6 | [(2R,3R,4S,5R)-4-fluoranyl-3-oxidanyl-5-(4-oxidanylidene-5H-imidazo[2,1-b]purin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC4OC(n1cnc3c1n2ccnc2NC3=O)C(F)C4O |
| InChI | InChI | 1.03 | InChI=1S/C12H13FN5O7P/c13-6-8(19)5(3-24-26(21,22)23)25-11(6)18-4-15-7-9(20)16-12-14-1-2-17(12)10(7)18/h1-2,4-6,8,11,19H,3H2,(H,14,16,20)(H2,21,22,23)/t5-,6+,8-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | CNUAFEDIAQGGKR-WCGPTHBMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@H]1[C@H](F)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)Nc4nccn4c23 |
| SMILES | CACTVS | 3.370 | O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)Nc4nccn4c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cn-2c(n1)NC(=O)c3c2n(cn3)[C@H]4[C@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cn-2c(n1)NC(=O)c3c2n(cn3)C4C(C(C(O4)COP(=O)(O)O)O)F |
