{[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,4aH,10H,10aH-1λ2,3,5λ2,10-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid

• ChemBase编号: 127430
• 分子式: C17H21N4O9P
• 平均质量: 456.343801
• 单一同位素质量: 456.1046149
• SMILES: Cc1cc2c(cc1C)N([C]1[N]C(=O)NC(=O)[C]1[N]2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
• Canonical SMILES: O=C1NC(=O)[C]2[C]([N]1)N(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c1c([N]2)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-/m0/s1
• InChIKey: FVTCRASFADXXNN-SCRDCRAPSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,4aH,10H,10aH-1λ^2,3,5λ^2,10-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid
• IUPAC传统名: [(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-3H,4aH,10aH-1λ^2,3,5λ^2,10-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxyphosphonic acid
• 别名: FMN; Flavin mononucleotide

登记号

• CAS号: 146-17-8
• PubChem SID: 162221751
• PubChem CID: 643976; 71308198
• CHEBI ID: 17621
• CHEMBL: 1201794
• Chemspider ID: 559060
• 医学主题词(MeSH): Flavin+mononucleotide
• 美国药典/FDA物质标识码: 7N464URE7E
• 维基百科标题: Flavin_mononucleotide

理论计算性质

• Acid pKa: 1.4921165
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -3.3669853
• LogD (pH = 7.4): -4.3068204
• Log P: -1.0706
• 摩尔折射率: 103.7773 cm^3
• 极化性: 39.99848 Å^3
• 极化表面积: 195.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false