MDS
Summary
| Name: | N-[METHIONYL]-N'-[ADENOSYL]-DIAMINOSULFONE |
| Formula: | C15 H24 N8 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 476.531 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-amino-N-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfamoyl)-4-(methylsulfanyl)butanamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-N-[[(2R,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfamoyl]-4-methylsulfanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CCSC |
| SMILES_CANONICAL | CACTVS | 3.341 | CSCC[C@H](N)C(=O)N[S](=O)(=O)NCC1OC(C(O)C1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | CSCC[CH](N)C(=O)N[S](=O)(=O)NCC1OC(C(O)C1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CSCC[C@@H](C(=O)NS(=O)(=O)NC[C@@H]1[C@@H]([C@@H]([C@H](O1)n2cnc3c2ncnc3N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CSCCC(C(=O)NS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C15H24N8O6S2/c1-30-3-2-7(16)14(26)22-31(27,28)21-4-8-10(24)11(25)15(29-8)23-6-20-9-12(17)18-5-19-13(9)23/h5-8,10-11,15,21,24-25H,2-4,16H2,1H3,(H,22,26)(H2,17,18,19)/t7-,8?,10?,11?,15?/m0/s1 |
| InChIKey | InChI | 1.03 | DAUQVCLMADDCHF-QWRDWHBNSA-N |
