2KA
Summary
| Name: | 2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid |
| Formula: | C7 H6 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 194.148 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cnc2N=C(N)NC(=O)c12 |
| InChI | InChI | 1.03 | InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12) |
| InChIKey | InChI | 1.03 | XIUIRSLBMMTDSK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2[nH]cc(C(O)=O)c2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2[nH]cc(C(O)=O)c2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c(c2c([nH]1)N=C(NC2=O)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1c(c2c([nH]1)N=C(NC2=O)N)C(=O)O |
