8-[1-(1,3-Dimethyl-2,6-Dioxo-7H-Purin-8-Yl)Propyl]-1,3-Dimethyl-7H-Purine-2,6-Dione
[CAS# 73908-74-4]

Identification

• Name: 8-[1-(1,3-Dimethyl-2,6-Dioxo-7H-Purin-8-Yl)Propyl]-1,3-Dimethyl-7H-Purine-2,6-Dione
• Synonyms: 8-[1-(2,6-Diketo-1,3-Dimethyl-7H-Purin-8-Yl)Propyl]-1,3-Dimethyl-7H-Purine-2,6-Quinone; 8,8'-Ethylmethyleneditheophylline; Theophylline, 8,8'-Ethylmethylenedi-
• Molecular Formula: C₁₇H₂₀N₈O₄
• Molecular Weight: 400.40
• CAS Registry Number: 73908-74-4
• SMILES: C(C(C1=NC2=C([NH]1)C(N(C(N2C)=O)C)=O)C3=NC4=C([NH]3)C(N(C(N4C)=O)C)=O)C
• InChI: 1S/C17H20N8O4/c1-6-7(10-18-8-12(20-10)22(2)16(28)24(4)14(8)26)11-19-9-13(21-11)23(3)17(29)25(5)15(9)27/h7H,6H2,1-5H3,(H,18,20)(H,19,21)
• InChIKey: GQNCSFVBQPCHQA-UHFFFAOYSA-N

Properties

• Density: 1.485g/cm³ (Cal.)
• Boiling point: 776.368°C at 760 mmHg (Cal.)
• Flash point: 423.332°C (Cal.)