7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione

• ChemBase编号: 111149
• 分子式: C17H20N4O6
• 平均质量: 376.3639
• 单一同位素质量: 376.13828438
• SMILES: Cc1cc2c(cc1C)n(CC(O)C(O)C(O)CO)c1nc(=O)[nH]c(=O)c1n2
• Canonical SMILES: OCC(C(C(Cn1c2cc(C)c(cc2nc2c1nc(=O)[nH]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)
• InChIKey: AUNGANRZJHBGPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
• IUPAC传统名: vitamin B2; riboflavin; 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
• 别名: 核黄素; RIBOFLAVIN; 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione; Vitamin B2; Riboflavin

登记号

• CAS号: 83-88-5
• EC号: 201-507-1
• MDL号: MFCD00005022
• 默克索引号: 148200
• PubChem SID: 162097021
• PubChem CID: 1072

理论计算性质

• Acid pKa: 6.9699397
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -0.9308543
• 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

• 熔点: >300°C

安全信息

• TSCA收录: 是

药理学性质

• 生物活性机理: Enzyme cofactor; Vitamin B2

产品相关信息

• 纯度: 98%
• 生物来源: Widely distributed, but occurs naturally in free form only in the retina, in whey and in urine. Main forms occurring in tissues and cells are flavine mononucleotide and flavine-adenine dinucleotide
• 应用领域: Vitamin B2

详细说明

MP Biomedicals - 05217941

MP Biomedicals Rare Chemical collection