T8K
Summary
| Name: | [1-[(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-methyl-imidazol-1-ium-2-yl]-nitrooxy-tris(oxidanyl)ruthenium |
| Synonyms: | (4'~{R},6'~{S},7'~{S})-17'-fluoranyl-4',6'-dimethyl-13'-[(4~{S})-4-methyl-2-oxidanylidene-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione |
| Formula: | C10 H19 N3 O11 Ru |
| Formal charge: | 1 |
| Formula weight: | 458.341 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [1-[(3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-methyl-imidazol-1-ium-2-yl]-nitrooxy-tris(oxidanyl)ruthenium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C10H16N2O5.NO3.3H2O.Ru/c1-11-2-3-12(5-11)10-9(16)8(15)7(14)6(4-13)17-10;2-1(3)4;;;;/h2-3,6-10,13-16H,4H2,1H3;;3*1H2;/q+1;-1;;;;+4/p-3/t6-,7+,8+,9-,10-;;;;;/m1...../s1 |
| InChIKey | InChI | 1.06 | YHWXYWLAKQRSBE-BYNJHPACSA-K |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc[n+]([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1[Ru](O)(O)(O)O[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | Cn1cc[n+]([CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)c1[Ru](O)(O)(O)O[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc[n+](c1[Ru](O)(O)(O)O[N+](=O)[O-])C2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc[n+](c1[Ru](O)(O)(O)O[N+](=O)[O-])C2C(C(C(C(O2)CO)O)O)O |
