ABS
Summary
| Name: | (S)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE |
| Formula: | C18 H22 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 451.37 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-deoxy-N-[(2S)-2-hydroxy-2-phenylethyl]adenosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-3-hydroxy-5-[6-[[(2S)-2-hydroxy-2-phenyl-ethyl]amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NCC(O)c3ccccc3)CC4O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NC[C@@H](O)c4ccccc4)ncnc23 |
| SMILES | CACTVS | 3.341 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NC[CH](O)c4ccccc4)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)[C@@H](CNc2c3c(ncn2)n(cn3)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C(CNc2c3c(ncn2)n(cn3)C4CC(C(O4)COP(=O)(O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H22N5O7P/c24-12-6-15(30-14(12)8-29-31(26,27)28)23-10-22-16-17(20-9-21-18(16)23)19-7-13(25)11-4-2-1-3-5-11/h1-5,9-10,12-15,24-25H,6-8H2,(H,19,20,21)(H2,26,27,28)/t12-,13+,14+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | XQQQZMWASYSYAT-GBJTYRQASA-N |
