FHA
Summary
| Name: | 2'-deoxy-5'-O-[(S)-{(S)-fluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine |
| Formula: | C11 H17 F N5 O11 P3 |
| Formal charge: | 0 |
| Formula weight: | 507.199 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-5'-O-[(S)-{(S)-fluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine |
| OpenEye OEToolkits | 1.7.2 | [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-[(S)-fluoranyl-[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)C(F)P(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O |
| InChI | InChI | 1.03 | InChI=1S/C11H17FN5O11P3/c12-11(30(21,22)28-31(23,24)25)29(19,20)26-2-6-5(18)1-7(27-6)17-4-16-8-9(13)14-3-15-10(8)17/h3-7,11,18H,1-2H2,(H,19,20)(H,21,22)(H2,13,14,15)(H2,23,24,25)/t5-,6+,7+,11-/m0/s1 |
| InChIKey | InChI | 1.03 | HAJKJTDYTZCDDL-LLVCWYDASA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)[C@H](F)[P](O)(=O)O[P](O)(O)=O)O3 |
| SMILES | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)[CH](F)[P](O)(=O)O[P](O)(O)=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)([C@H](F)[P@](=O)(O)OP(=O)(O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(C(F)P(=O)(O)OP(=O)(O)O)O)O)N |
