DSZ
Summary
| Name: | 5'-O-(L-alpha-aspartylsulfamoyl)adenosine |
| Formula: | C14 H19 N7 O9 S |
| Formal charge: | 0 |
| Formula weight: | 461.407 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-(L-alpha-aspartylsulfamoyl)adenosine |
| OpenEye OEToolkits | 1.7.0 | (3S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxysulfonylamino]-3-azanyl-4-oxo-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.370 | N[CH](CC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CC(=O)O)N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CC(=O)O)N)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C14H19N7O9S/c15-5(1-7(22)23)13(26)20-31(27,28)29-2-6-9(24)10(25)14(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,14,24-25H,1-2,15H2,(H,20,26)(H,22,23)(H2,16,17,18)/t5-,6+,9+,10+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | KMRBRMHHDAUXAY-UFIIOMENSA-N |
