9KU
Summary
| Name: | 5-hydroxy-2-[(2S)-1-{[(naphthalen-1-yl)oxy]acetyl}pyrrolidin-2-yl]-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid |
| Synonyms: | SRI-29789 |
| Formula: | C21 H19 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 409.392 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-hydroxy-2-[(2S)-1-{[(naphthalen-1-yl)oxy]acetyl}pyrrolidin-2-yl]-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[(2~{S})-1-(2-naphthalen-1-yloxyethanoyl)pyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C4(NC(C1CCCN1C(=O)COc3cccc2ccccc23)=NC(=C4O)C(O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C21H19N3O6/c25-16(11-30-15-9-3-6-12-5-1-2-7-13(12)15)24-10-4-8-14(24)19-22-17(21(28)29)18(26)20(27)23-19/h1-3,5-7,9,14,26H,4,8,10-11H2,(H,28,29)(H,22,23,27)/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | SALSCRPWDRUSQC-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C1=C(O)C(=O)NC(=N1)[C@@H]2CCCN2C(=O)COc3cccc4ccccc34 |
| SMILES | CACTVS | 3.385 | OC(=O)C1=C(O)C(=O)NC(=N1)[CH]2CCCN2C(=O)COc3cccc4ccccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)cccc2OCC(=O)N3CCC[C@H]3C4=NC(=C(C(=O)N4)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)cccc2OCC(=O)N3CCCC3C4=NC(=C(C(=O)N4)O)C(=O)O |
