41G
Summary
| Name: | 5-[2-(2-azanyl-7-methyl-6-oxidanylidene-1H-purin-9-ium-9-yl)ethanoyl]-2-oxidanyl-benzoic acid |
| Formula: | C15 H14 N5 O5 |
| Formal charge: | 1 |
| Formula weight: | 344.302 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-9-[2-(3-carboxy-4-hydroxyphenyl)-2-oxoethyl]-7-methyl-6-oxo-6,7-dihydro-1H-purin-9-ium |
| OpenEye OEToolkits | 1.9.2 | 5-[2-(2-azanyl-7-methyl-6-oxidanylidene-1H-purin-9-ium-9-yl)ethanoyl]-2-oxidanyl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1c(O)ccc(c1)C(=O)C[n+]3c2N=C(NC(=O)c2n(c3)C)N |
| InChI | InChI | 1.03 | InChI=1S/C15H13N5O5/c1-19-6-20(12-11(19)13(23)18-15(16)17-12)5-10(22)7-2-3-9(21)8(4-7)14(24)25/h2-4,6H,5H2,1H3,(H4-,16,17,18,21,22,23,24,25)/p+1 |
| InChIKey | InChI | 1.03 | CAIXDPVMXFUQOZ-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1c[n+](CC(=O)c2ccc(O)c(c2)C(O)=O)c3N=C(N)NC(=O)c13 |
| SMILES | CACTVS | 3.385 | Cn1c[n+](CC(=O)c2ccc(O)c(c2)C(O)=O)c3N=C(N)NC(=O)c13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cn1c[n+](c2c1C(=O)NC(=N2)N)CC(=O)c3ccc(c(c3)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cn1c[n+](c2c1C(=O)NC(=N2)N)CC(=O)c3ccc(c(c3)C(=O)O)O |
