ALI
Summary
| Name: | METHYL N-ACETYL ALLOSAMINE |
| Synonyms: | (4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]OXAZOLE-4,5-DIOL |
| Formula: | C8 H12 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 200.192 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol |
| OpenEye OEToolkits | 1.5.0 | (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | N1=C(\N=C)OC2C1C(O)C(O)C2CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2N=C(O[C@@H]12)N=C |
| SMILES | CACTVS | 3.341 | OC[CH]1[CH](O)[CH](O)[CH]2N=C(O[CH]12)N=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C=NC1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C=NC1=NC2C(C(C(C2O1)CO)O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5-,6-,7+/m1/s1 |
| InChIKey | InChI | 1.03 | YJMIXNAZGREWGZ-GKHCUFPYSA-N |
