A1JF9
Summary
| Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-ethyl-phosphinic acid |
| Formula: | C14 H19 N5 O9 P2 |
| Formal charge: | 0 |
| Formula weight: | 463.276 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-ethyl-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H19N5O9P2/c1-2-29(22,23)28-30(24,25)26-5-9-11(20)12(21)14(6-15,27-9)10-4-3-8-13(16)17-7-18-19(8)10/h3-4,7,9,11-12,20-21H,2,5H2,1H3,(H,22,23)(H,24,25)(H2,16,17,18)/t9-,11-,12-,14+/m1/s1 |
| InChIKey | InChI | 1.06 | RPMCXDPZZYWVEM-LHMODEAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)c2ccc3n2ncnc3N |
| SMILES | CACTVS | 3.385 | CC[P](O)(=O)O[P](O)(=O)OC[CH]1O[C](C#N)([CH](O)[CH]1O)c2ccc3n2ncnc3N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@](O1)(C#N)c2ccc3n2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)(C#N)c2ccc3n2ncnc3N)O)O |
