2-amino-4-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfaniumyl)butanoate

• ChemBase ID: 131170
• Molecular Formular: C15H22N6O5S
• Molecular Mass: 398.43738
• Monoisotopic Mass: 398.13723883
• SMILES: C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n1cnc2c1ncnc2N)O)O
• Canonical SMILES: C[S+](CC1OC(C(C1O)O)n1cnc2c1ncnc2N)CCC(C(=O)[O-])N
• InChI: InChI=1S/C15H22N6O5S/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)
• InChIKey: MEFKEPWMEQBLKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfaniumyl)butanoate
• IUPAC Traditional name: 2-amino-4-({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfaniumyl)butanoate
• Synonyms: SAM-(methyl-3H); S-(5′-Adenosyl)-L-methionine-(methyl-3H)

Database IDs

• CAS Number: 111093-45-9
• MDL Number: MFCD00135929
• PubChem SID: 162225448
• PubChem CID: 71308396

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: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: buffered aqueous solution
• Flash Point: 136 °F; 58 °C

Safety Information

• European Hazard Symbols: R
• UN Number: 2910
• German water hazard class: 1
• Hazard Class: 7
• RID/ADR: UN 2910 7
• Storage Temperature: -20°C

Product Information

• Extent of Labeling: 5-15 Ci/mmol
• Shipped in: dry ice

DETAILS

Sigma Aldrich - A3719

Physical form
Hydrochloric acid solution, pH 2-2.5, containing 10% ethanol