A1MAL
Summary
| Name: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methylsulfanyl-butanoyl]sulfamate |
| Synonyms: | sulfamate analog of methionyl adenylate (Met-AMS) |
| Formula: | C15 H23 N7 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 477.516 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methylsulfanyl-butanoyl]sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C15H23N7O7S2/c1-30-3-2-7(16)14(25)21-31(26,27)28-4-8-10(23)11(24)15(29-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,15,23-24H,2-4,16H2,1H3,(H,21,25)(H2,17,18,19)/t7-,8+,10+,11+,15+/m0/s1 |
| InChIKey | InChI | 1.06 | PBPVXRRYIIRSNJ-JVEUSOJLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSCC[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 | CSCC[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CSCC[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CSCCC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N |
