WG6
Summary
| Name: | Sofosbuvir |
| Formula: | C22 H29 F N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 529.453 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | propan-2-yl (2S)-2-{[(S)-{[(2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | propan-2-yl (2~{S})-2-[[[(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)OC(=O)C(C)NP(=O)(Oc1ccccc1)OCC1OC(N2C=CC(=O)NC2=O)C(C)(F)C1O |
| InChI | InChI | 1.06 | InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1 |
| InChIKey | InChI | 1.06 | TTZHDVOVKQGIBA-IQWMDFIBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)Oc3ccccc3 |
| SMILES | CACTVS | 3.385 | CC(C)OC(=O)[CH](C)N[P](=O)(OC[CH]1O[CH](N2C=CC(=O)NC2=O)[C](C)(F)[CH]1O)Oc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O)Oc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)Oc3ccccc3 |
