| CAS Number | 86867-01-8 |
| Catalog Number | AG00H150(AGN-PC-0WAG2N) |
| Chemical Name | S-(5'-Adenosyl)-L-Methionine chloride dihydrochloride |
| IUPAC Name | (3-amino-3-carboxypropyl)-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;chloride;dihydrochloride |
| InChI | InChI=1S/C15H22N6O5S.3ClH/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;;;/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);3*1H/t7?,8-,10-,11-,14-,27?;;;/m1.../s1 |
| InChI Key | KBAFOJZCBYWKPU-SPWYAPBOSA-N |
| MDL Number | MFCD22571809 |
| Molecular Formula | C15H25Cl3N6O5S |
| Molecular Weight | 507.8202 |
| SMILES | C[S+](CCC(N)C(O)=O)C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C23)[C@H](O)[C@@H]1O.[H]Cl.[H]Cl.[Cl-] |
| Synonyms | 86867-01-8,
S-(5'-Adenosyl)-L-methionine chloride dihydrochloride,
(3-Amino-3-carboxypropyl)(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(methyl)sulfonium chloride dihydrochloride,
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| Complexity | 533 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 4 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 506.067g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 507.812g/mol |
| Monoisotopic Mass | 506.067g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 184A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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