2AT
Summary
| Name: | 2'-O-ALLYL THYMIDINE-5'-MONOPHOSPHATE |
| Formula: | C13 H19 N2 O9 P |
| Formal charge: | 0 |
| Formula weight: | 378.272 Da |
| Component type: | RNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-methyl-2'-O-prop-2-en-1-yluridine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3R,4R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-4-prop-2-enoxy-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)C2OC\C=C)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCC=C)C(=O)NC1=O |
| SMILES | CACTVS | 3.341 | CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2OCC=C)C(=O)NC1=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=C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCC=C |
| InChI | InChI | 1.03 | InChI=1S/C13H19N2O9P/c1-3-4-22-10-9(16)8(6-23-25(19,20)21)24-12(10)15-5-7(2)11(17)14-13(15)18/h3,5,8-10,12,16H,1,4,6H2,2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | CNJYRVZFMQQJFA-DNRKLUKYSA-N |
