8VE
Summary
| Name: | (3~{a}~{R},4~{S},6~{a}~{R})-1-methyl-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-c]pyrazole-3,4-dicarboxylic acid |
| Formula: | C8 H11 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 213.191 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (3~{a}~{R},4~{S},6~{a}~{R})-1-methyl-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-c]pyrazole-3,4-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C8H11N3O4/c1-11-3-2-9-5(7(12)13)4(3)6(10-11)8(14)15/h3-5,9H,2H2,1H3,(H,12,13)(H,14,15)/t3-,4-,5-/m0/s1 |
| InChIKey | InChI | 1.03 | MUCHMWUQFYVYSF-YUPRTTJUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1N=C([C@H]2[C@@H]1CN[C@@H]2C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CN1N=C([CH]2[CH]1CN[CH]2C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1[C@H]2CN[C@@H]([C@H]2C(=N1)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1C2CNC(C2C(=N1)C(=O)O)C(=O)O |
