NSS
Summary
| Name: | 5'-O-[N-(L-ASPARAGINYL)SULFAMOYL]ADENOSINE |
| Synonyms: | ASN-SA |
| Formula: | C14 H21 N8 O8 S |
| Formal charge: | 1 |
| Formula weight: | 461.43 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-{[(2S)-4-amino-2-ammonio-4-oxobutanoyl]sulfamoyl}adenosine |
| OpenEye OEToolkits | 1.5.0 | [(2S)-4-amino-1-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxysulfonylamino]-1,4-dioxo-butan-2-yl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)CC(C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)[NH3+] |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)C[C@H]([NH3+])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 | NC(=O)C[CH]([NH3+])C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CC(=O)N)[NH3+])O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CC(=O)N)[NH3+])O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C14H20N8O8S/c15-5(1-7(16)23)13(26)21-31(27,28)29-2-6-9(24)10(25)14(30-6)22-4-20-8-11(17)18-3-19-12(8)22/h3-6,9-10,14,24-25H,1-2,15H2,(H2,16,23)(H,21,26)(H2,17,18,19)/p+1/t5-,6+,9+,10+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | MOAVDHSPHZUJSX-UFIIOMENSA-O |
