3-Carboxymethylriboflavin
[CAS# 28714-80-9]

Identification

• Name: 3-Carboxymethylriboflavin
• Synonyms: 2-[7,8-Dimethyl-2,4-Dioxo-10-[(2S,3S,4R)-2,3,4,5-Tetrahydroxypentyl]-3-Benzo[G]Pteridinyl]Acetic Acid; 2-[2,4-Diketo-7,8-Dimethyl-10-[(2S,3S,4R)-2,3,4,5-Tetrahydroxypentyl]Benzo[G]Pteridin-3-Yl]Acetic Acid; 2-[7,8-Dimethyl-2,4-Dioxo-10-[(2S,3S,4R)-2,3,4,5-Tetrahydroxypentyl]Benzo[G]Pteridin-3-Yl]Ethanoic Acid
• Molecular Formula: C₁₉H₂₂N₄O₈
• Molecular Weight: 434.40
• CAS Registry Number: 28714-80-9
• SMILES: [C@@H](CN1C3=C(N=C2C(N(C(N=C12)=O)CC(O)=O)=O)C=C(C(=C3)C)C)(O)[C@H](O)[C@H](O)CO
• InChI: 1S/C19H22N4O8/c1-8-3-10-11(4-9(8)2)22(5-12(25)16(29)13(26)7-24)17-15(20-10)18(30)23(6-14(27)28)19(31)21-17/h3-4,12-13,16,24-26,29H,5-7H2,1-2H3,(H,27,28)/t12-,13+,16-/m0/s1
• InChIKey: YFKSNCIPAHACKJ-ZENOOKHLSA-N

Properties

• Density: 1.67g/cm³ (Cal.)
• Boiling point: 781.161°C at 760 mmHg (Cal.)
• Flash point: 426.231°C (Cal.)