R8T
Summary
| Name: | (3~{S},4~{S},5~{R})-4-acetamido-3-oxidanyl-5-[(1~{S},2~{R})-1,2,3-tris(oxidanyl)propyl]cyclohexane-1-carboxylic acid |
| Synonyms: | isocarba-DANA |
| Formula: | C12 H21 N O7 |
| Formal charge: | 0 |
| Formula weight: | 291.298 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},4~{S},5~{R})-4-acetamido-3-oxidanyl-5-[(1~{S},2~{R})-1,2,3-tris(oxidanyl)propyl]cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H21NO7/c1-5(15)13-10-7(11(18)9(17)4-14)2-6(12(19)20)3-8(10)16/h6-11,14,16-18H,2-4H2,1H3,(H,13,15)(H,19,20)/t6-,7-,8+,9-,10+,11+/m1/s1 |
| InChIKey | InChI | 1.03 | DHTDKODYGURRPR-UUFBCVLASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)C[C@@H](C[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)C[CH](C[CH]1[CH](O)[CH](O)CO)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@H]1[C@@H](CC(C[C@@H]1O)C(=O)O)[C@@H]([C@@H](CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1C(CC(CC1O)C(=O)O)C(C(CO)O)O |
