UR5
Summary
| Name: | (+)-3-Hydroxy-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]isoxazole-6-carboxylic acid |
| Synonyms: | (3~{a}~{S},6~{S},6~{a}~{S})-3-oxidanylidene-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-d][1,2]oxazole-6-carboxylic acid |
| Formula: | C6 H8 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 172.139 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{a}~{S},6~{S},6~{a}~{S})-3-oxidanylidene-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-d][1,2]oxazole-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C6H8N2O4/c9-5-2-1-7-3(6(10)11)4(2)12-8-5/h2-4,7H,1H2,(H,8,9)(H,10,11)/t2-,3-,4-/m0/s1 |
| InChIKey | InChI | 1.03 | IOOKKDXVJPSSSC-HZLVTQRSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1NC[C@H]2[C@@H]1ONC2=O |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1NC[CH]2[CH]1ONC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@H]2[C@@H]([C@H](N1)C(=O)O)ONC2=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C2C(C(N1)C(=O)O)ONC2=O |
