3RK
Summary
| Name: | (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol |
| Formula: | C6 H13 N O4 |
| Formal charge: | 0 |
| Formula weight: | 163.172 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol |
| OpenEye OEToolkits | 1.7.0 | (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(O)C(O)CNCC1O |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.370 | O[CH]1CNC[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C1[C@@H]([C@H]([C@@H]([C@H](CN1)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | C1C(C(C(C(CN1)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H13NO4/c8-3-1-7-2-4(9)6(11)5(3)10/h3-11H,1-2H2/t3-,4-,5+,6+/m0/s1 |
| InChIKey | InChI | 1.03 | MRFFNLOQLBWKPJ-UNTFVMJOSA-N |
