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

• ChemBase编号: 129343
• 分子式: C15H23N6O5S+
• 平均质量: 399.44532
• 单一同位素质量: 399.14506387
• SMILES: O=C(O)C(N)CC[S+](C)C[C@H]1O[C@@H](n2cnc3c(ncnc23)N)[C@H](O)[C@@H]1O
• Canonical SMILES: C[S+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)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)/p+1/t7?,8-,10-,11-,14-,27?/m1/s1
• InChIKey: MEFKEPWMEQBLKI-YDBXVIPQSA-O

名称和登记号

名称

• IUPAC标准名: (3-amino-3-carboxypropyl)({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium
• IUPAC传统名: S-adenosyl methionine
• 别名: S-Adenosyl-L-methionine; ademetionine; AdoMet; SAM-e; SAMe; S-Adenosyl methionine

登记号

• CAS号: 29908-03-0
• PubChem SID: 162223637
• PubChem CID: 9865604
• ATC码: A16AA02
• CHEMBL: 24991
• Chemspider ID: 8041295
• 医学主题词(MeSH): S-Adenosylmethionine
• 维基百科标题: S-Adenosyl_methionine

理论计算性质

• Acid pKa: 1.7057267
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -5.282217
• LogD (pH = 7.4): -5.3258557
• Log P: -5.322453
• 摩尔折射率: 96.2349 cm^3
• 极化性: 38.568764 Å^3
• 极化表面积: 182.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true