27C
Summary
| Name: | 5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-alpha-D-arabinofuranose |
| Synonyms: | Inhibitor CZ-27 based on arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form 5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-alpha-D-arabinose; 5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-D-arabinose; 5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-arabinose |
| Formula: | C9 H18 F O7 P |
| Formal charge: | 0 |
| Formula weight: | 288.207 Da |
| Component type: | D-saccharide, alpha linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-alpha-D-arabinofuranose |
| OpenEye OEToolkits | 1.7.6 | butyl [(2R,3R,4S,5S)-4-fluoranyl-3,5-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC1C(O)C(OC1O)COP(=O)(OCCCC)O |
| InChI | InChI | 1.03 | InChI=1S/C9H18FO7P/c1-2-3-4-15-18(13,14)16-5-6-8(11)7(10)9(12)17-6/h6-9,11-12H,2-5H2,1H3,(H,13,14)/t6-,7+,8-,9+/m1/s1 |
| InChIKey | InChI | 1.03 | BWGUXMJYTMZOIK-XAVMHZPKSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCO[P](O)(=O)OC[C@H]1O[C@H](O)[C@@H](F)[C@@H]1O |
| SMILES | CACTVS | 3.370 | CCCCO[P](O)(=O)OC[CH]1O[CH](O)[CH](F)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCO[P@](=O)(O)OC[C@@H]1[C@H]([C@@H]([C@H](O1)O)F)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCOP(=O)(O)OCC1C(C(C(O1)O)F)O |
