A1CAZ
Summary
| Name: | 2,3-diacetamido-4-O-acetyl-2,3-dideoxy-beta-D-mannopyranuronic acid |
| Formula: | C12 H18 N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 318.28 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2,3-diacetamido-4-O-acetyl-2,3-dideoxy-beta-D-mannopyranuronic acid |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S},3~{S},4~{R},5~{S},6~{R})-4,5-diacetamido-3-acetyloxy-6-oxidanyl-oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1OC(C(OC(C)=O)C(NC(C)=O)C1NC(C)=O)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C12H18N2O8/c1-4(15)13-7-8(14-5(2)16)12(20)22-10(11(18)19)9(7)21-6(3)17/h7-10,12,20H,1-3H3,(H,13,15)(H,14,16)(H,18,19)/t7-,8+,9+,10+,12-/m1/s1 |
| InChIKey | InChI | 1.06 | HTLNSXWBVAGZRH-UWKFXHKCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@H](O)O[C@@H]([C@@H](OC(C)=O)[C@@H]1NC(C)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)O[CH]([CH](OC(C)=O)[CH]1NC(C)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(=O)N[C@@H]1[C@@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)C(=O)O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(=O)NC1C(C(OC(C1OC(=O)C)C(=O)O)O)NC(=O)C |
