NMS
Summary
| Name: | 1-(O2-(2-METHYLAMINO-2-OXO-ETHYL)-O5-HYDROXYPHOSPHINYL-BETA-D-RIBOFURANOSYL)THYMINE |
| Formula: | C13 H20 N3 O10 P |
| Formal charge: | 0 |
| Formula weight: | 409.286 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-methyl-2'-O-[2-(methylamino)-2-oxoethyl]uridine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3R,4R,5R)-3-hydroxy-4-(2-methylamino-2-oxo-ethoxy)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCC(=O)NC)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CNC(=O)CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O |
| SMILES | CACTVS | 3.341 | CNC(=O)CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCC(=O)NC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCC(=O)NC |
| InChI | InChI | 1.03 | InChI=1S/C13H20N3O10P/c1-6-3-16(13(20)15-11(6)19)12-10(24-5-8(17)14-2)9(18)7(26-12)4-25-27(21,22)23/h3,7,9-10,12,18H,4-5H2,1-2H3,(H,14,17)(H,15,19,20)(H2,21,22,23)/t7-,9-,10-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | PQERMMDCFWNASH-UGKPPGOTSA-N |
