4-methylbenzene-1-sulfonic acid bis(sulfuric acid) (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfaniumyl)butanoate

• ChemBase ID: 287486
• Molecular Formular: C22H34N6O16S4
• Molecular Mass: 766.79596
• Monoisotopic Mass: 766.09141304
• SMILES: N[C@@H](CC[S+](C[C@@H]1[C@H]([C@H]([C@H](n2cnc3c2ncnc3N)O1)O)O)C)C(=O)[O-].O=S(=O)(O)O.O=S(=O)(O)O.OS(=O)(=O)c1ccc(C)cc1
• Canonical SMILES: OS(=O)(=O)O.OS(=O)(=O)O.C[S+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)[O-])N.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C15H22N6O5S.C7H8O3S.2H2O4S/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;1-6-2-4-7(5-3-6)11(8,9)10;2*1-5(2,3)4/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10);2*(H2,1,2,3,4)/t7-,8+,10+,11+,14+,27?;;;/m0.../s1
• InChIKey: XDCFCHNAIMYBAZ-XQVUROGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid bis(sulfuric acid) (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfaniumyl)butanoate
• IUPAC Traditional name: S-adenosyl methionine; bis(sulfuric acid); toluenesulfonic acid
• Synonyms: S-Adenosyl-L-methionine disulfate tosylate

Database IDs

• CAS Number: 97540-22-2
• MDL Number: MFCD01674068
• PubChem SID: 180673017
• PubChem CID: 45072193

CALCULATED PROPERTIES

• Acid pKa: 1.7050833
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -5.2821803
• LogD (pH = 7.4): -5.3258553
• Log P: -5.3224516
• Molar Refractivity: 107.072 cm^3
• Polarizability: 38.454018 Å^3
• Polar Surface Area: 185.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%