A1FGS
Summary
| Name: | [(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-4-phosphonooxy-pyrimidin-1-yl)oxolan-2-yl]methyl [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate |
| Formula: | C9 H16 N2 O17 P4 |
| Formal charge: | 0 |
| Formula weight: | 548.122 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-4-phosphonooxy-pyrimidin-1-yl)oxolan-2-yl]methyl [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C9H16N2O17P4/c12-5-3-8(11-2-1-7(10-9(11)13)26-29(14,15)16)25-6(5)4-24-31(20,21)28-32(22,23)27-30(17,18)19/h1-2,5-6,8,12H,3-4H2,(H,20,21)(H,22,23)(H2,14,15,16)(H2,17,18,19)/t5-,6+,8+/m0/s1 |
| InChIKey | InChI | 1.06 | VYDHROQYKNLDCY-SHYZEUOFSA-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=CC(=NC2=O)O[P](O)(O)=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=CC(=NC2=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)OP(=O)(O)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C(C(OC1N2C=CC(=NC2=O)OP(=O)(O)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
