WFR
Summary
| Name: | propan-2-yl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate (non-preferred name) |
| Formula: | C24 H30 N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 535.483 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | propan-2-yl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-ethynyl-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~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-ethynyl-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)(C#C)C1O |
| InChI | InChI | 1.06 | InChI=1S/C24H30N3O9P/c1-6-24(5)20(29)18(35-22(24)27-13-12-19(28)25-23(27)31)14-33-37(32,36-17-10-8-7-9-11-17)26-16(4)21(30)34-15(2)3/h1,7-13,15-16,18,20,22,29H,14H2,2-5H3,(H,26,32)(H,25,28,31)/t16-,18+,20+,22+,24+,37-/m0/s1 |
| InChIKey | InChI | 1.06 | HVOMZYITEDRMBB-XSZHHMMYSA-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)(C#C)[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)(C#C)[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)C#C)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)C#C)O)Oc3ccccc3 |
