1HZ
Summary
| Name: | 5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}amino)adenosine |
| Formula: | C18 H22 N6 O7 S |
| Formal charge: | 0 |
| Formula weight: | 466.468 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}amino)adenosine |
| OpenEye OEToolkits | 1.7.6 | N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-[2,3-bis(oxidanyl)phenyl]ethanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCc4cccc(O)c4O |
| InChI | InChI | 1.03 | InChI=1S/C18H22N6O7S/c19-16-12-17(21-7-20-16)24(8-22-12)18-15(28)14(27)11(31-18)6-23-32(29,30)5-4-9-2-1-3-10(25)13(9)26/h1-3,7-8,11,14-15,18,23,25-28H,4-6H2,(H2,19,20,21)/t11-,14-,15-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | JESVQFVPCGDKBX-XKLVTHTNSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)CCc4cccc(O)c4O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)CCc4cccc(O)c4O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(c(c1)O)O)CCS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(c(c1)O)O)CCS(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
