XUA
Summary
| Name: | 2'-Se-methyl-2'-selenoadenosine 5'-(dihydrogen phosphate) |
| Formula: | C11 H16 N5 O6 P Se |
| Formal charge: | 0 |
| Formula weight: | 424.208 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 2'-Se-methyl-2'-selenoadenosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.6.1 | [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methylselanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C([Se]C)C3O |
| SMILES_CANONICAL | CACTVS | 3.352 | C[Se][C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.352 | C[Se][CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[Se][C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | C[Se]C1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H16N5O6PSe/c1-24-8-7(17)5(2-21-23(18,19)20)22-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | BDEZXTBJEQTGCH-IOSLPCCCSA-N |
