X05
Summary
| Name: | AMINO-CASTANOSPERMINE |
| Synonyms: | (1S,6S,7R,8R,8AR)-6-AMINOOCTAHYDROINDOLIZINE-1,7,8-TRIOL |
| Formula: | C8 H16 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 188.224 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,6S,7R,8R,8aR)-6-aminooctahydroindolizine-1,7,8-triol |
| OpenEye OEToolkits | 1.6.1 | (1S,4R,6S,7R,8R,8aR)-6-amino-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC1CCN2C1C(O)C(O)C(N)C2 |
| SMILES_CANONICAL | CACTVS | 3.352 | N[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.352 | N[CH]1CN2CC[CH](O)[CH]2[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C1C[N@@]2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.6.1 | C1CN2CC(C(C(C2C1O)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C8H16N2O3/c9-4-3-10-2-1-5(11)6(10)8(13)7(4)12/h4-8,11-13H,1-3,9H2/t4-,5-,6+,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | LKBIVYWSUHFIBP-TVNFTVLESA-N |
