7-[2-[(3,4-Dihydroxyphenacyl)Amino]Ethyl]-3,7-Dihydro-1,3-Dimethyl-1H-Purine-2,6-Dione
[CAS# 16289-61-5]

Identification

• Name: 7-[2-[(3,4-Dihydroxyphenacyl)Amino]Ethyl]-3,7-Dihydro-1,3-Dimethyl-1H-Purine-2,6-Dione
• Synonyms: 7-[2-[[2-(3,4-Dihydroxyphenyl)-2-Oxo-Ethyl]Amino]Ethyl]-1,3-Dimethyl-Purine-2,6-Dione; 7-[2-[[2-(3,4-Dihydroxyphenyl)-2-Keto-Ethyl]Amino]Ethyl]-1,3-Dimethyl-Xanthine; 7-(2-((3,4-Dihydroxybenzoylmethyl)Amino)Ethyl)Theophylline
• Molecular Formula: C₁₇H₁₉N₅O₅
• Molecular Weight: 373.37
• CAS Registry Number: 16289-61-5
• SMILES: C1=NC3=C([N]1CCNCC(=O)C2=CC=C(O)C(=C2)O)C(=O)N(C(=O)N3C)C
• InChI: 1S/C17H19N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,18,23-24H,5-6,8H2,1-2H3
• InChIKey: MJONUHGXWMUDTE-UHFFFAOYSA-N

Properties

• Density: 1.511g/cm³ (Cal.)
• Boiling point: 718.974°C at 760 mmHg (Cal.)
• Flash point: 388.621°C (Cal.)