(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

• ChemBase ID: 67378
• Molecular Formular: C15H23N6O5S
• Molecular Mass: 399.44532
• Monoisotopic Mass: 399.14506387
• 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
• Canonical SMILES: C[S](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C15H23N6O5S/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,(H,24,25)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
• InChIKey: MMCXBMRNEYDXKG-TWBCTODHSA-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)-$l^{3}-sulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)-$l^{3}-sulfanyl)butanoic acid
• Synonyms: S-Adenosyl-L-methionine

Database IDs

• CAS Number: 29908-03-0
• PubChem SID: 162033113
• 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: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%