3RI
Summary
| Name: | (3S,4R,5R,6S)-1-(2-hydroxyethyl)azepane-3,4,5,6-tetrol |
| Formula: | C8 H17 N O5 |
| Formal charge: | 0 |
| Formula weight: | 207.224 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4R,5R,6S)-1-(2-hydroxyethyl)azepane-3,4,5,6-tetrol |
| OpenEye OEToolkits | 1.7.0 | (3S,4R,5R,6S)-1-(2-hydroxyethyl)azepane-3,4,5,6-tetrol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1CN(CCO)CC(O)C(O)C1O |
| SMILES_CANONICAL | CACTVS | 3.370 | OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C1 |
| SMILES | CACTVS | 3.370 | OCCN1C[CH](O)[CH](O)[CH](O)[CH](O)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C1[C@@H]([C@H]([C@@H]([C@H](CN1CCO)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | C1C(C(C(C(CN1CCO)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H17NO5/c10-2-1-9-3-5(11)7(13)8(14)6(12)4-9/h5-8,10-14H,1-4H2/t5-,6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | VWGJHYNWDXVPIU-RULNZFCNSA-N |
