4Y3
Summary
| Name: | [[(2~{S},5~{R})-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3$l^{4}-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| Formula: | C8 H15 F N3 O12 P3 S |
| Formal charge: | 0 |
| Formula weight: | 489.202 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[(2~{S},5~{R})-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3$l^{4}-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C8H15FN3O12P3S/c9-4-1-12(8(13)11-7(4)10)5-3-28-6(22-5)2-21-26(17,18)24-27(19,20)23-25(14,15)16/h1,5-6H,2-3,28H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t5-,6+/m1/s1 |
| InChIKey | InChI | 1.06 | XWOCIBWGJKRZIQ-RITPCOANSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)N(C=C1F)[C@H]2C[SH2][C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)N(C=C1F)[CH]2C[SH2][CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@@H](O[C@@H]([SH2]1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C(OC([SH2]1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)F |
