(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)-$l^{3}-sulfanyl)butanoic acid; 4-methylbenzene-1-sulfonic acid; bis(sulfuric acid)

• ChemBase ID: 70832
• Molecular Formular: C22H35N6O16S4
• Molecular Mass: 767.8039
• Monoisotopic Mass: 767.09923807
• SMILES: C(=O)([C@@H](N)CC[S](C)C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O1)n1cnc2c(N)ncnc12)O.S(=O)(=O)(O)O.S(=O)(=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/C15H23N6O5S.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,(H,24,25)(H2,17,18,19);2-5H,1H3,(H,8,9,10);2*(H2,1,2,3,4)/t7-,8+,10+,11+,14+;;;/m0.../s1
• InChIKey: WXOZZYHPBDENJB-XWWXULOWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 97540-22-2
• PubChem SID: 162036541
• PubChem CID: 0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 96.2349 cm^3
• Polar Surface Area: 182.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%