0YQ
Summary
| Name: | 2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic acid (non-preferred name) |
| Formula: | C17 H23 N5 O11 |
| Formal charge: | 0 |
| Formula weight: | 473.391 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic acid (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | 2-[[2-[2-[[(2S,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]carbonylamino]ethylamino]-2-oxidanylidene-ethyl]-(2-hydroxy-2-oxoethyl)amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CN(CC(=O)O)CC(=O)NCCNC(=O)C2OC(N1C(=O)NC(=O)C=C1)C(O)C2O |
| InChI | InChI | 1.03 | InChI=1S/C17H23N5O11/c23-8-1-4-22(17(32)20-8)16-13(30)12(29)14(33-16)15(31)19-3-2-18-9(24)5-21(6-10(25)26)7-11(27)28/h1,4,12-14,16,29-30H,2-3,5-7H2,(H,18,24)(H,19,31)(H,25,26)(H,27,28)(H,20,23,32)/t12-,13+,14-,16+/m0/s1 |
| InChIKey | InChI | 1.03 | YIXIGZCQDCRABL-KNCOVGOOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@@H]1[C@H](O)[C@H](O[C@H]1N2C=CC(=O)NC2=O)C(=O)NCCNC(=O)CN(CC(O)=O)CC(O)=O |
| SMILES | CACTVS | 3.370 | O[CH]1[CH](O)[CH](O[CH]1N2C=CC(=O)NC2=O)C(=O)NCCNC(=O)CN(CC(O)=O)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C(=O)NCCNC(=O)CN(CC(=O)O)CC(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1=CN(C(=O)NC1=O)C2C(C(C(O2)C(=O)NCCNC(=O)CN(CC(=O)O)CC(=O)O)O)O |
