B7P
Summary
| Name: | 2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate) |
| Synonyms: | 5-FdUTP |
| Formula: | C9 H14 F N2 O14 P3 |
| Formal charge: | 0 |
| Formula weight: | 486.132 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 2.0.6 | [[(2~{R},3~{S},5~{R})-5-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1=C(F)C(=O)NC(N1C2CC(O)C(O2)COP(=O)(O)OP(O)(OP(=O)(O)O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C9H14FN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1 |
| InChIKey | InChI | 1.03 | YQOCUTDPKPPQGA-RRKCRQDMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(F)C(=O)NC2=O |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(F)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
