52H
Summary
| Name: | 5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine |
| Synonyms: | 5'-O-(3,3-Dimethyl-2-hydroxybutyrylsulfamoyl) adenosine |
| Formula: | C16 H24 N6 O8 S |
| Formal charge: | 0 |
| Formula weight: | 460.462 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-[(2R)-2-hydroxy-3,3-dimethyl-butanoyl]sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(O)C(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C)[C@@H](O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | CC(C)(C)[CH](O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)[C@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H24N6O8S/c1-16(2,3)11(25)14(26)21-31(27,28)29-4-7-9(23)10(24)15(30-7)22-6-20-8-12(17)18-5-19-13(8)22/h5-7,9-11,15,23-25H,4H2,1-3H3,(H,21,26)(H2,17,18,19)/t7-,9-,10-,11+,15-/m1/s1 |
| InChIKey | InChI | 1.03 | XLQHUZMFAIRQAT-YEFHITBRSA-N |
