0J5
Summary
| Name: | (7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid |
| Formula: | C8 H7 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 237.172 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[7-azanyl-4,5-bis(oxidanylidene)-1,6-dihydropyrimido[4,5-c]pyridazin-3-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC1=NNC=2N=C(NC(=O)C=2C1=O)N |
| InChI | InChI | 1.03 | InChI=1S/C8H7N5O4/c9-8-10-6-4(7(17)11-8)5(16)2(12-13-6)1-3(14)15/h1H2,(H,14,15)(H4,9,10,11,13,16,17) |
| InChIKey | InChI | 1.03 | JZIQGOZPIKSBKV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC1=NC2=C(C(=O)N1)C(=O)C(=NN2)CC(O)=O |
| SMILES | CACTVS | 3.370 | NC1=NC2=C(C(=O)N1)C(=O)C(=NN2)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C(C1=NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(C1=NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O)O |
