5L2
Summary
| Name: | methyl (2S,4R)-1-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfonyl-4-sulfamoyloxy-pyrrolidine-2-carb oxylate |
| Formula: | C14 H24 N2 O13 S2 |
| Formal charge: | 0 |
| Formula weight: | 492.476 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (2S,4R)-1-({(2S,3R,4R,5S,6S)-6-[(acetyloxy)methyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}sulfonyl)-4-(sulfamoyloxy)py rrolidine-2-carboxylate (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | methyl (2S,4R)-1-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfonyl-4-sulfamoyloxy-pyrrolidine-2-carb oxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C(C(C(C(COC(=O)C)O1)O)O)O)S(=O)(=O)N2CC(OS(=O)(=O)N)CC2C(=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C14H24N2O13S2/c1-6(17)27-5-9-10(18)11(19)12(20)14(28-9)30(22,23)16-4-7(29-31(15,24)25)3-8(16)13(21)26-2/h7-12,14,18-20H,3-5H2,1-2H3,(H2,15,24,25)/t7-,8+,9+,10-,11-,12-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | GRPKARGAWXJOSH-DASVEIIPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@H]1C[C@H](CN1[S](=O)(=O)[C@@H]2O[C@@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@H]2O)O[S](N)(=O)=O |
| SMILES | CACTVS | 3.385 | COC(=O)[CH]1C[CH](CN1[S](=O)(=O)[CH]2O[CH](COC(C)=O)[CH](O)[CH](O)[CH]2O)O[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(=O)OC[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)S(=O)(=O)N2C[C@@H](C[C@H]2C(=O)OC)OS(=O)(=O)N)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=O)OCC1C(C(C(C(O1)S(=O)(=O)N2CC(CC2C(=O)OC)OS(=O)(=O)N)O)O)O |
