YTW
Summary
| Name: | (3~{a}~{R},4~{S},5~{S},6~{S},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-benzo[d][1,2,3]oxathiazole-4,5,6-triol |
| Formula: | C7 H13 N O7 S |
| Formal charge: | 0 |
| Formula weight: | 255.246 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (3~{a}~{R},4~{S},5~{S},6~{S},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-benzo[d][1,2,3]oxathiazole-4,5,6-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C7H13NO7S/c9-1-2-4(10)6(12)5(11)3-7(2)15-16(13,14)8-3/h2-12H,1H2/t2-,3-,4+,5+,6+,7+/m1/s1 |
| InChIKey | InChI | 1.03 | LDXSPHJOJCEWFB-MREPKMFUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]2N[S](=O)(=O)O[C@@H]12 |
| SMILES | CACTVS | 3.385 | OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2N[S](=O)(=O)O[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H]2[C@H]1OS(=O)(=O)N2)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C(C1C(C(C(C2C1OS(=O)(=O)N2)O)O)O)O |
