3FI
Summary
| Name: | 3-{(E)-[(3-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}propoxy)imino]methyl}benzoic acid |
| Formula: | C16 H18 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 346.338 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-{(E)-[(3-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}propoxy)imino]methyl}benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 3-[(E)-3-[(2,6-dioxo-3H-pyrimidin-4-yl)methylamino]propoxyiminomethyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1NC(=CC(=O)N1)CNCCCO\N=C\c2cccc(C(=O)O)c2 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)c1cccc(\C=N\OCCCNCC2=CC(=O)NC(=O)N2)c1 |
| SMILES | CACTVS | 3.341 | OC(=O)c1cccc(C=NOCCCNCC2=CC(=O)NC(=O)N2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)C(=O)O)\C=N\OCCCNCC2=CC(=O)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)C(=O)O)C=NOCCCNCC2=CC(=O)NC(=O)N2 |
| InChI | InChI | 1.03 | InChI=1S/C16H18N4O5/c21-14-8-13(19-16(24)20-14)10-17-5-2-6-25-18-9-11-3-1-4-12(7-11)15(22)23/h1,3-4,7-9,17H,2,5-6,10H2,(H,22,23)(H2,19,20,21,24)/b18-9+ |
| InChIKey | InChI | 1.03 | DNNMFLCWPRQYIC-GIJQJNRQSA-N |
