7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl](2-13C,1,3-15N2)-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione

• ChemBase编号: 177516
• 分子式: C17H20N4O6
• 平均质量: 379.34337263
• 单一同位素质量: 379.135709
• SMILES: c1(c(cc2c(c1)nc1c(n2C[C@@H]([C@@H]([C@@H](CO)O)O)O)[15n][13c](=O)[15nH]c1=O)C)C
• Canonical SMILES: OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2nc2c1[15n][13c](=O)[15nH]c2=O)C)O)O)O
• InChI: InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1/i17+1,19+1,20+1
• InChIKey: AUNGANRZJHBGPY-LFHFTARISA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl](2-^1^3C,1,3-^1^5N₂)-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
• IUPAC传统名: 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl](2-^1^3C,1,3-^1^5N₂)-3H-benzo[g]pteridine-2,4-dione
• 别名: (-)-Riboflavin-13C,15N2; 6,7-Dimethyl-9-D-ribitylisoalloxazine-13C,15N2; Beflavin-13C,15N2; Beflavine-13C,15N2; Flavaxin-13C,15N2; Flavin BB-13C,15N2; Flaxain-13C,15N2; Hyre-13C,15N2; Lactobene-13C,15N2; Lactoflavin-13C,15N2; Lactoflavine-13C,15N2; NCI 0033298-13C,15N2; NSC 33298-13C,15N2; Vitaflavine-13C,15N2; Vitamin B2-13C,15N2; Vitamin G-13C,15N2; Vitasan B2-13C,15N2; Riboflavin-13C,15N2

登记号

• PubChem SID: 164233426
• PubChem CID: 71752069

理论计算性质

• Acid pKa: 6.9699388
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -0.93084645
• LogD (pH = 7.4): -1.4706613
• Log P: -0.91654027
• 摩尔折射率: 96.2684 cm^3
• 极化性: 35.49111 Å^3
• 极化表面积: 155.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: Yellow Solid
• 熔点: >185°C (dec.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - R415002

One of the bioactive forms of Riboflavin. Nutritional factor found in milk, eggs, malted barley, liver, kidney, heart, leafy vegetables. Richest natural source is yeast. Minute amounts present in all plant and animal cells. Vitamin (enzyme cofactor).

参考文献

• Unna, K., et al.: J. Pharmacol. Exp. Ther., 76, 75 (1942)
• Rivlin, et al.: N. Engl. J. Med., 283, 463 (1942)
• Al-Shammary, F.J., et al.: Anal. Profiles Drug Subs., 19, 429 (1942)