W9S
Summary
| Name: | (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
| Formula: | C7 H15 N O5 |
| Formal charge: | 0 |
| Formula weight: | 193.198 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S},3~{R},4~{S},5~{S})-5-azanyl-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC1C(C(C(C(CO)(C1)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H15NO5/c8-3-1-7(13,2-9)6(12)5(11)4(3)10/h3-6,9-13H,1-2,8H2/t3-,4-,5+,6-,7-/m0/s1 |
| InChIKey | InChI | 1.03 | VDLOJRUTNRJDJO-ZYNSJIGGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | N[CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C(C(C(C(C1(CO)O)O)O)O)N |
