USL
Summary
| Name: | 3-carboxy-1-cyclopropyl-6-fluoro-7-(4-beta-D-glucopyranuronosyl-3,4-dihydropyrazin-1(2H)-yl)-4-oxo-1,4-dihydroquinoline |
| Formula: | C23 H24 F N3 O9 |
| Formal charge: | 0 |
| Formula weight: | 505.45 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-carboxy-1-cyclopropyl-6-fluoro-7-(4-beta-D-glucopyranuronosyl-3,4-dihydropyrazin-1(2H)-yl)-4-oxo-1,4-dihydroquinoline |
| OpenEye OEToolkits | 2.0.7 | 7-[4-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxy-3,4,5-tris(oxidanyl)oxan-2-yl]-2,3-dihydropyrazin-1-yl]-1-cyclopropyl-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1=CN(C2CC2)c2cc(c(F)cc2C1=O)N1CCN(C=C1)C1OC(C(O)C(O)C1O)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C23H24FN3O9/c24-13-7-11-14(27(10-1-2-10)9-12(16(11)28)22(32)33)8-15(13)25-3-5-26(6-4-25)21-19(31)17(29)18(30)20(36-21)23(34)35/h3,5,7-10,17-21,29-31H,1-2,4,6H2,(H,32,33)(H,34,35)/t17-,18-,19+,20-,21+/m0/s1 |
| InChIKey | InChI | 1.06 | CWGBMWFHBQHVMG-JRSUCEMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)N2CCN(C=C2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)N2CCN(C=C2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c2c(cc(c1F)N3CCN(C=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)N(C=C(C2=O)C(=O)O)C5CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c2c(cc(c1F)N3CCN(C=C3)C4C(C(C(C(O4)C(=O)O)O)O)O)N(C=C(C2=O)C(=O)O)C5CC5 |
