HuagongsheHuagongshe Chemistry Print Report · For research reference only
Ademetionine
13CH3-SAM · Methionine,active · S-ADENOSYLMETHIONINE · Adenosine Impurity 39 · S-(5'-Adenosyl)methionine · MEFKEPWMEQBLKI-AIRLBKTGSA-O · S-adenosylmethionine USP/EP/BP · Ademetionine 1,4-Butanedisulfonate Impurity 18 Monomer
Identifiers & Physical Properties
| CAS No. | 29908-03-0 |
|---|---|
| Molecular formula | C15H23N6O5S+ |
| Average molar mass | 399.4 g/mol |
| Monoisotopic mass | 399.14506403 g/mol |
| SMILES | C[S+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O |
| InChIKey | MEFKEPWMEQBLKI-AIRLBKTGSA-O |
| PubChem CID | 24762165 |
| ChEMBL | CHEMBL1088977 |
| ChEBI | CHEBI:59789 |
Chemical & Physical Properties
| XLogP | -2.8 |
|---|---|
| Topological polar surface area | 188 |
| Hydrogen bond donors | 4 |
| Hydrogen bond acceptors | 9 |
| Rotatable bonds | 6 |
| Heavy atoms | 27 |
| Formal charge | 1 |
| Complexity | 527 |
| LogP (partition coefficient) | -5.3 |
| Boiling point | 78 °C |
| Physical Description | Solid |
| InChIKey | QOWKLNSTGYYNGX-MDHPBGAINA-N |
| SMILES | C(O)(=O)[C@H](CCS(C[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@H](O)[C@@H]1O)C)N |&1:3,8,10,21,23,r| |
| NCI Drug Dictionary | S-adenosylmethionine |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P280-P305+P351+P338 |
Safety & Regulations
| Signal word | Warning |
|---|---|
| GHS pictogram | GHS07 |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P280-P305+P351+P338 |
Applications & Uses
Uses
S-Adenosyl-methionine labelled-15N5 is a useful research chemical. CAS# 485-80-3 is used in ReFlexIn, flexible receptor protein-ligand docking scheme evaluated on HIV-1 protease.