(2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid

• ChemBase编号: 179151
• 分子式: C15H12I3NO7S
• 平均质量: 731.03669
• 单一同位素质量: 730.74686673
• SMILES: c1(c(cc(cc1)Oc1c(cc(cc1I)C[C@H](N)C(=O)O)I)I)OS(=O)(=O)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)OS(=O)(=O)O
• InChI: InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1
• InChIKey: XBQYQXVJBNDCGY-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid
• IUPAC传统名: triiodothyronine sulfate
• 别名: 3-[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-L-alanine Hydrogen Sulfate; Triiodothyronine Hydrogen Sulfate; Liothyronine Sulfate; T3 Sulfate; 3,3',5-Triiodo-L-thyronine 4'-O-Sulfate; Triiodothyronine Sulfate; 3,5-Diiodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine

登记号

• CAS号: 31135-55-4
• PubChem SID: 164235061
• PubChem CID: 122196

理论计算性质

• Acid pKa: -2.913364
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.042008925
• LogD (pH = 7.4): -0.056802575
• Log P: 3.3947623
• 摩尔折射率: 123.4173 cm^3
• 极化性: 49.92854 Å^3
• 极化表面积: 136.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - T795395

3,3’,5-Triiodo-L-thyronine 4’-O-Sulfate is the sulfoconjugated metabolite of 3,3’,5-Triiodo-L-thyronine (T795380).

参考文献

• Rooda, S.J. et al.: J. Clin. Endocrinol. Metab., 69, 552 (1989)
• Everts, M. E. et al.: Metab. Clin. Exp., 43, 1282 (1989)
• Pinna, G. et al.: Endocrinology, 143, 1789 (1989)