TM2
Summary
| Name: | 5-{[(2-sulfoethyl)amino]methyl}uridine 5'-(dihydrogen phosphate) |
| Formula: | C12 H20 N3 O12 P S |
| Formal charge: | 0 |
| Formula weight: | 461.339 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-{[(2-sulfoethyl)amino]methyl}uridine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | 2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxo-pyrimidin-5-yl]methylamino]ethanesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(O)CCNCC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(CNCC[S](O)(=O)=O)C(=O)NC2=O |
| SMILES | CACTVS | 3.341 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(CNCC[S](O)(=O)=O)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CNCCS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)CNCCS(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H20N3O12PS/c16-8-7(5-26-28(20,21)22)27-11(9(8)17)15-4-6(10(18)14-12(15)19)3-13-1-2-29(23,24)25/h4,7-9,11,13,16-17H,1-3,5H2,(H,14,18,19)(H2,20,21,22)(H,23,24,25)/t7-,8-,9-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | PZGIUONZFMAONE-TURQNECASA-N |
