B59
Summary
| Name: | 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carbaldehyde |
| Formula: | C9 H8 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 236.184 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carbaldehyde |
| OpenEye OEToolkits | 1.5.0 | 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carbaldehyde |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1N(C(=O)N(C=2NC(=O)C(=NC1=2)C=O)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN1C(=O)N(C)C2=C(N=C(C=O)C(=O)N2)C1=O |
| SMILES | CACTVS | 3.341 | CN1C(=O)N(C)C2=C(N=C(C=O)C(=O)N2)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN1C2=C(C(=O)N(C1=O)C)N=C(C(=O)N2)C=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN1C2=C(C(=O)N(C1=O)C)N=C(C(=O)N2)C=O |
| InChI | InChI | 1.03 | InChI=1S/C9H8N4O4/c1-12-6-5(8(16)13(2)9(12)17)10-4(3-14)7(15)11-6/h3H,1-2H3,(H,11,15) |
| InChIKey | InChI | 1.03 | LVJCGSZYPTZSMO-UHFFFAOYSA-N |
