4GW
Summary
| Name: | 5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate) |
| Formula: | C14 H16 N2 O13 P2 S |
| Formal charge: | 0 |
| Formula weight: | 514.295 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,4R,5R)-5-[5-(5-methanoylthiophen-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=Cc3sc(C=1C(=O)NC(=O)N(C=1)C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C14H16N2O13P2S/c17-4-6-1-2-9(32-6)7-3-16(14(21)15-12(7)20)13-11(19)10(18)8(28-13)5-27-31(25,26)29-30(22,23)24/h1-4,8,10-11,13,18-19H,5H2,(H,25,26)(H,15,20,21)(H2,22,23,24)/t8-,10-,11-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | JAVHWQPALRUGBE-UORFTKCHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3sc(C=O)cc3 |
| SMILES | CACTVS | 3.370 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3sc(C=O)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(sc1C=O)C2=CN(C(=O)NC2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(sc1C=O)C2=CN(C(=O)NC2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O |
