LG9
Summary
| Name: | (1R,2R,3R,6R,7R,7AR)-3,7-BIS(HYDROXYMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,6-TRIOL |
| Synonyms: | CASUARINE ANALOGUE |
| Formula: | C9 H17 N O5 |
| Formal charge: | 0 |
| Formula weight: | 219.235 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,2R,3R,6R,7R,7aR)-3,7-bis(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6-triol |
| OpenEye OEToolkits | 1.6.1 | (1R,2R,3R,4R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC2C(C1N(C(C(O)C1O)CO)C2)CO |
| SMILES_CANONICAL | CACTVS | 3.352 | OC[C@@H]1[C@@H](O)CN2[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12 |
| SMILES | CACTVS | 3.352 | OC[CH]1[CH](O)CN2[CH](CO)[CH](O)[CH](O)[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C1[C@@H]([C@H]([C@H]2[N@@]1[C@@H]([C@H]([C@@H]2O)O)CO)CO)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | C1C(C(C2N1C(C(C2O)O)CO)CO)O |
| InChI | InChI | 1.03 | InChI=1S/C9H17NO5/c11-2-4-6(13)1-10-5(3-12)8(14)9(15)7(4)10/h4-9,11-15H,1-3H2/t4-,5-,6+,7-,8-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | WQQQECZSNNTNJJ-FJYMVOSHSA-N |
