ME8
Summary
| Name: | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-azanyl-4-methylsulfanyl-butanoate |
| Synonyms: | L-methionine-AMP methionyl-adenylate |
| Formula: | C15 H23 N6 O8 P S |
| Formal charge: | 0 |
| Formula weight: | 478.417 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 5'-O-[(S)-{[(2S)-2-amino-4-(methylsulfanyl)butanoyl]oxy}(hydroxy)phosphoryl]adenosine |
| OpenEye OEToolkits | 1.6.1 | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-azanyl-4-methylsulfanyl-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=P(OC(=O)C(N)CCSC)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.352 | CSCC[C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.352 | CSCC[CH](N)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CSCC[C@@H](C(=O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CSCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C15H23N6O8PS/c1-31-3-2-7(16)15(24)29-30(25,26)27-4-8-10(22)11(23)14(28-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | RZQLXQQLNKBFRX-TWBCTODHSA-N |
