ACI
Summary
| Name: | 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL |
| Formula: | C7 H13 N O4 |
| Formal charge: | 0 |
| Formula weight: | 175.182 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol |
| OpenEye OEToolkits | 1.7.6 | (1S,2S,3R,6S)-6-azanyl-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(N)C=C(C(O)C1O)CO |
| InChI | InChI | 1.03 | InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1 |
| InChIKey | InChI | 1.03 | XPHOBMULWMGEBA-VZFHVOOUSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O |
| SMILES | CACTVS | 3.370 | N[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1=C([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1=C(C(C(C(C1N)O)O)O)CO |
