{[(2R,3R,4R)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid

• ChemBase编号: 2944
• 分子式: C17H21N4O9P
• 平均质量: 456.343801
• 单一同位素质量: 456.1046149
• SMILES: Cc1cc2c(cc1C)n(C[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)c1nc(=O)[nH]c(=O)c1n2
• Canonical SMILES: O=c1[nH]c(=O)c2c(n1)n(C[C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)c1c(n2)cc(c(c1)C)C
• InChI: InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12-,14-/m1/s1
• InChIKey: FVTCRASFADXXNN-YRGRVCCFSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3R,4R)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid
• IUPAC传统名: @riboflavin monophosphate
• 别名: Riboflavin Monophosphate

登记号

• CAS号: 146-17-8
• PubChem SID: 46507603; 160966391
• PubChem CID: 5702760

理论计算性质

JChem

• Acid pKa: 1.5655322
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -3.4562092
• LogD (pH = 7.4): -4.8923903
• Log P: -1.1982645
• 摩尔折射率: 107.1413 cm^3
• 极化性: 39.99848 Å^3
• 极化表面积: 201.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.78
• LOG S: -2.83
• 溶解度: 6.68e-01 g/l

详细说明

DrugBank - DB03247

• Drug Groups: experimental
• Description: A coenzyme for a number of oxidative enzymes including NADH DEHYDROGENASE. It is the principal form in which RIBOFLAVIN is found in cells and tissues. [PubChem]