HP8
Summary
| Name: | 5'-O-{[(2,3-dihydroxyphenyl)carbonyl]sulfamoyl}adenosine |
| Synonyms: | 5'-O-[N-(2,3-dihydroxybenzoyl)sulfamoyl] adenosine |
| Formula: | C17 H18 N6 O9 S |
| Formal charge: | 0 |
| Formula weight: | 482.425 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(2,3-dihydroxybenzoyl)sulfamoyl]adenosine |
| OpenEye OEToolkits | 1.7.0 | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-(2,3-dihydroxyphenyl)carbonylsulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1cccc(O)c1O)NS(=O)(=O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4cccc(O)c4O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4cccc(O)c4O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(c(c(c1)O)O)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(c(c(c1)O)O)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H18N6O9S/c18-14-10-15(20-5-19-14)23(6-21-10)17-13(27)12(26)9(32-17)4-31-33(29,30)22-16(28)7-2-1-3-8(24)11(7)25/h1-3,5-6,9,12-13,17,24-27H,4H2,(H,22,28)(H2,18,19,20)/t9-,12-,13-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | DDOFAAYVEMVKLG-DMEFTLKTSA-N |
