2IU
Summary
| Name: | [[(2R,3S,5R)-5-[5-(1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| Synonyms: | BFdUTP |
| Formula: | C17 H19 N2 O15 P3 |
| Formal charge: | 0 |
| Formula weight: | 584.258 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},5~{R})-5-[5-(1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H19N2O15P3/c20-11-6-15(32-14(11)8-30-36(26,27)34-37(28,29)33-35(23,24)25)19-7-10(16(21)18-17(19)22)13-5-9-3-1-2-4-12(9)31-13/h1-5,7,11,14-15,20H,6,8H2,(H,26,27)(H,28,29)(H,18,21,22)(H2,23,24,25)/t11-,14+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | VGLLIBLXYZHTBF-NILFDRSVSA-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(C(=O)NC2=O)c3oc4ccccc4c3 |
| 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(C(=O)NC2=O)c3oc4ccccc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cc(o2)C3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cc(o2)C3=CN(C(=O)NC3=O)C4CC(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
