A1BVA
Summary
| Name: | 5'-O-{[(2S,3R)-2,3-diaminobutanoyl]sulfamoyl}adenosine |
| Formula: | C14 H22 N8 O7 S |
| Formal charge: | 0 |
| Formula weight: | 446.439 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5'-O-{[(2S,3R)-2,3-diaminobutanoyl]sulfamoyl}adenosine |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S},3~{R})-2,3-bis(azanyl)butanoyl]sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(N)C(N)C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C14H22N8O7S/c1-5(15)7(16)13(25)21-30(26,27)28-2-6-9(23)10(24)14(29-6)22-4-20-8-11(17)18-3-19-12(8)22/h3-7,9-10,14,23-24H,2,15-16H2,1H3,(H,21,25)(H2,17,18,19)/t5-,6-,7+,9-,10-,14-/m1/s1 |
| InChIKey | InChI | 1.06 | MASQMYRALSQMDU-CKTDUXNWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](N)[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | C[CH](N)[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]([C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N)N |
