WQP
Summary
| Name: | 5-(ACETYLAMINO)-3,5-DIDEOXY-2-O-PHOSPHONO-D-ERYTHRO-L-MANNO-NONONIC ACID |
| Formula: | C11 H22 N O12 P |
| Formal charge: | 0 |
| Formula weight: | 391.266 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-(acetylamino)-3,5-dideoxy-2-O-phosphono-D-erythro-L-manno-nononic acid |
| OpenEye OEToolkits | 1.6.1 | (2R,4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-phosphonooxy-nonanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OC(C(=O)O)CC(O)C(NC(=O)C)C(O)C(O)C(O)CO |
| SMILES_CANONICAL | CACTVS | 3.352 | CC(=O)N[C@H]([C@@H](O)C[C@@H](O[P](O)(O)=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO |
| SMILES | CACTVS | 3.352 | CC(=O)N[CH]([CH](O)C[CH](O[P](O)(O)=O)C(O)=O)[CH](O)[CH](O)[CH](O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CC(=O)N[C@H]([C@H](C[C@H](C(=O)O)OP(=O)(O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC(=O)NC(C(CC(C(=O)O)OP(=O)(O)O)O)C(C(C(CO)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H22NO12P/c1-4(14)12-8(10(18)9(17)6(16)3-13)5(15)2-7(11(19)20)24-25(21,22)23/h5-10,13,15-18H,2-3H2,1H3,(H,12,14)(H,19,20)(H2,21,22,23)/t5-,6+,7+,8+,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | SQZISPQQTAMDAM-IHICSVBISA-N |
