7-(2,3-Dihydroxypropyl)-8-(3-Pyridylmethyl)-3,7-Dihydro-1,3-Dimethyl-1H-Purine-2,6-Dione
[CAS# 28345-97-3]

Identification

• Name: 7-(2,3-Dihydroxypropyl)-8-(3-Pyridylmethyl)-3,7-Dihydro-1,3-Dimethyl-1H-Purine-2,6-Dione
• Synonyms: 7-(2,3-Dihydroxypropyl)-1,3-Dimethyl-8-(3-Pyridylmethyl)Purine-2,6-Dione; 7-Glyceryl-1,3-Dimethyl-8-(3-Pyridylmethyl)Xanthine; (Dioxy-2'',3'' Propyl)-7 (Pyridyl-3' Methyl)-8 Theophylline [French]
• Molecular Formula: C₁₆H₁₉N₅O₄
• Molecular Weight: 345.36
• CAS Registry Number: 28345-97-3
• SMILES: C3=C(CC1=NC2=C([N]1CC(O)CO)C(=O)N(C(=O)N2C)C)C=CC=N3
• InChI: 1S/C16H19N5O4/c1-19-14-13(15(24)20(2)16(19)25)21(8-11(23)9-22)12(18-14)6-10-4-3-5-17-7-10/h3-5,7,11,22-23H,6,8-9H2,1-2H3
• InChIKey: AGBXEAQAOHJACV-UHFFFAOYSA-N

Properties

• Density: 1.477g/cm³ (Cal.)
• Boiling point: 678.388°C at 760 mmHg (Cal.)
• Flash point: 364.076°C (Cal.)