[(3S)-3-amino-3-carboxypropyl]({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium 4-methylbenzene-1-sulfonate

• ChemBase ID: 105510
• Molecular Formular: C22H30N6O8S2
• Molecular Mass: 570.639
• Monoisotopic Mass: 570.15665395
• SMILES: C[S+](CC[C@H](N)C(=O)O)CC1OC(C(O)C1O)n1cnc2c1ncnc2N.Cc1ccc(cc1)S(=O)(=O)[O-]
• Canonical SMILES: C[S+](CC1OC(C(C1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C15H22N6O5S.C7H8O3S/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/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10)/t7-,8?,10?,11?,14?,27?;/m0./s1
• InChIKey: VHPOFDUCFKOUHV-OGUPVBQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S)-3-amino-3-carboxypropyl]({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: [(3S)-3-amino-3-carboxypropyl]({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium tosylate
• Synonyms: 5'[(3-Amino-3-Carboxypropyl)methylsulfonio]-5'deoxyadenosine sulfate-p-toluenesulfonate; S-ADENOSYL-L-METHIONINE SULFATE p-TOLUENESULFONATE SALT

Database IDs

• CAS Number: 485-80-3
• PubChem SID: 162092645
• PubChem CID: 71299729

CALCULATED PROPERTIES

• Acid pKa: 1.7057267
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -5.312802
• LogD (pH = 7.4): -5.3263273
• Log P: -5.3237367
• Molar Refractivity: 96.2349 cm^3
• Polarizability: 38.568764 Å^3
• Polar Surface Area: 182.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 85°C

Safety Information

• Storage Condition: 2-8°C, Desiccate

Product Information

• Purity: ~90%

DETAILS

MP Biomedicals - 02190526

Purity: ~90%