(2S)-2-amino-3-{4-[4-hydroxy-3-iodo(1,2,3,4,5,6-13C6)phenoxy]-3,5-diiodophenyl}propanoic acid

• ChemBase编号: 179149
• 分子式: C15H12I3NO4
• 平均质量: 656.92941903
• 单一同位素质量: 656.8101809
• SMILES: [13c]1([13c]([13cH][13c]([13cH][13cH]1)Oc1c(cc(cc1I)C[C@H](N)C(=O)O)I)I)O
• Canonical SMILES: OC(=O)[C@H](Cc1cc(I)c(c(c1)I)O[13c]1[13cH][13cH][13c]([13c]([13cH]1)I)O)N
• InChI: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1/i1+1,2+1,6+1,8+1,9+1,13+1
• InChIKey: AUYYCJSJGJYCDS-DGAVPSMWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-{4-[4-hydroxy-3-iodo(1,2,3,4,5,6-^1^3C₆)phenoxy]-3,5-diiodophenyl}propanoic acid
• IUPAC传统名: (2S)-2-amino-3-{4-[4-hydroxy-3-iodo(1,2,3,4,5,6-^1^3C₆)phenoxy]-3,5-diiodophenyl}propanoic acid
• 别名: O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine-13C6; Liothyronine-13C6; T3; L-T3-13C6; 3,3’,5-Triiodothyronine-13C6; T3 (Hormone)-13C6; Tresitope-13C6; Triiodothyronine-13C6; 3,3',5-Triiodo-L-thyronine-13C6

登记号

• PubChem SID: 164235059
• PubChem CID: 46783186

理论计算性质

• Acid pKa: 0.30246884
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.798151
• LogD (pH = 7.4): 2.7648876
• Log P: 2.798505
• 摩尔折射率: 113.4255 cm^3
• 极化性: 44.90148 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO
• 外观: Off-White Solid
• 熔点: 237-239°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T795382

One of the hormones produced by the thyroid gland that is involved in the maintenance of metabolic homeostasis. Also produced in peripheral tissues as the active metabolite of Thyroxine.

参考文献

• Gross, J., et al.: Lancet I, 439 (1952)
• Roche, J., et al.: Biochim. Biophys. Acta, 11, 215 (1952)
• Chacon, M.A., et al.: J. Pediatr., 99, 758 (1952)
• Chopra, I.J., et al.: Thyroid, 6, 255 (1952)