22D
Summary
| Name: | 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid |
| Formula: | C14 H12 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 312.283 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 4-[(2-azanyl-4-oxidanylidene-3H-pteridin-6-yl)methylamino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3 |
| InChI | InChI | 1.03 | InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21) |
| InChIKey | InChI | 1.03 | JOAQINSXLLMRCV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2ncc(CNc3ccc(cc3)C(O)=O)nc2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2ncc(CNc3ccc(cc3)C(O)=O)nc2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N |
