3CU
Summary
| Name: | CASUARINE |
| Synonyms: | (1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6,7-tetrol |
| Formula: | C8 H15 N O5 |
| Formal charge: | 0 |
| Formula weight: | 205.208 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6,7-tetrol |
| OpenEye OEToolkits | 1.5.0 | (1R,2R,3R,4S,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC2C(O)C1N(C(C(O)C1O)CO)C2 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN12 |
| SMILES | CACTVS | 3.341 | OC[CH]1[CH](O)[CH](O)[CH]2[CH](O)[CH](O)CN12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@@H]([C@H]([C@H]2[N@@]1[C@@H]([C@H]([C@@H]2O)O)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(C2N1C(C(C2O)O)CO)O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H15NO5/c10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5/h3-8,10-14H,1-2H2/t3-,4+,5-,6-,7-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | AXTGOJVKRHFYBT-XAZAIFFQSA-N |
