49A
Summary
| Name: | 4,9-AMINO-2,4-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID |
| Formula: | C11 H19 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 289.285 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-(acetylamino)-4,9-diamino-2,6-anhydro-3,4,5,9-tetradeoxy-D-glycero-D-galacto-non-2-enonic acid |
| OpenEye OEToolkits | 1.5.0 | (4S,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-amino-1,2-dihydroxy-propyl]-5,6-dihydro-4H-pyran-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C=1OC(C(O)C(O)CN)C(NC(=O)C)C(C=1)N |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)N[C@@H]1[C@@H](N)C=C(O[C@H]1[C@H](O)[C@H](O)CN)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(=O)N[CH]1[CH](N)C=C(O[CH]1[CH](O)[CH](O)CN)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CN)O)O)C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NC1C(C=C(OC1C(C(CN)O)O)C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C11H19N3O6/c1-4(15)14-8-5(13)2-7(11(18)19)20-10(8)9(17)6(16)3-12/h2,5-6,8-10,16-17H,3,12-13H2,1H3,(H,14,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | XDWUALXMEIYOQM-UFGQHTETSA-N |
