U5R
Summary
| Name: | 1-(2,6-dideoxy-2-fluoro-5-O-phosphono-beta-D-allofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| Formula: | C10 H14 F N2 O8 P |
| Formal charge: | 0 |
| Formula weight: | 340.199 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(2,6-dideoxy-2-fluoro-5-O-phosphono-beta-D-allofuranosyl)pyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.9.2 | [(1R)-1-[(2S,3R,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]ethyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(=O)C=CN1C2OC(C(C2F)O)C(C)OP(O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C10H14FN2O8P/c1-4(21-22(17,18)19)8-7(15)6(11)9(20-8)13-3-2-5(14)12-10(13)16/h2-4,6-9,15H,1H3,(H,12,14,16)(H2,17,18,19)/t4-,6-,7+,8-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | AVNIYVQWHJOOLV-DDIGBBAMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O[P](O)(O)=O)[C@H]1O[C@H]([C@H](F)[C@@H]1O)N2C=CC(=O)NC2=O |
| SMILES | CACTVS | 3.385 | C[CH](O[P](O)(O)=O)[CH]1O[CH]([CH](F)[CH]1O)N2C=CC(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)F)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)OP(=O)(O)O |
