Q4Z
Summary
| Name: | [(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate |
| Formula: | C8 H13 N O8 S |
| Formal charge: | 0 |
| Formula weight: | 283.256 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C8H13NO8S/c1-3-9-5-7(11)6(10)4(17-8(5)16-3)2-15-18(12,13)14/h4-8,10-11H,2H2,1H3,(H,12,13,14)/t4-,5-,6-,7-,8+/m1/s1 |
| InChIKey | InChI | 1.03 | JTXHTZSXIURMTP-PVFLNQBWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[S]([O-])(=O)=O)O[C@@H]2O1 |
| SMILES | CACTVS | 3.385 | CC1=[NH+][CH]2[CH](O)[CH](O)[CH](CO[S]([O-])(=O)=O)O[CH]2O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=[NH+][C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)COS(=O)(=O)[O-])O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=[NH+]C2C(C(C(OC2O1)COS(=O)(=O)[O-])O)O |
