SUS
Summary
| Name: | 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose |
| Synonyms: | 3,6-di-O-sulfo-N-sulfo-alpha-D-glucosamine 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucose; 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-D-glucose; 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-glucose |
| Formula: | C6 H13 N O14 S3 |
| Formal charge: | 0 |
| Formula weight: | 419.361 Da |
| Component type: | D-saccharide, alpha linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose |
| OpenEye OEToolkits | 1.7.6 | [(2S,3R,4R,5R,6R)-2,5-bis(oxidanyl)-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid |
| PDB-CARE | 1.0 | a-D-GlcpNSO33SO36SO3 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(C1C(OC(C(C1OS(O)(=O)=O)O)COS(=O)(O)=O)O)S(=O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C6H13NO14S3/c8-4-2(1-19-23(13,14)15)20-6(9)3(7-22(10,11)12)5(4)21-24(16,17)18/h2-9H,1H2,(H,10,11,12)(H,13,14,15)(H,16,17,18)/t2-,3-,4-,5-,6+/m1/s1 |
| InChIKey | InChI | 1.03 | VPSCBZXJXYLJOH-UKFBFLRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O[S](O)(=O)=O)[C@H]1N[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1N[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(C1C(C(C(C(O1)O)NS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O |
