7-Theophyllineethanol, alpha-(N-methylisonicotinoyloxyethylaminomethyl)-, isonicotinate

Base Information

• Chemical Name: 7-Theophyllineethanol, alpha-(N-methylisonicotinoyloxyethylaminomethyl)-, isonicotinate
• CAS No.: 51920-69-5
• Molecular Formula: C25H27N7O6
• Molecular Weight: 521.5252
• DSSTox Substance ID: DTXSID30966241
• Mol file: 51920-69-5.mol

Synonyms:51920-69-5;7-(3-N-Methylisonicotinoyloxyethylamino)-2-(hydroxypropyl)theophylline isonicotinate;7-Theophyllineethanol, alpha-(N-methylisonicotinoyloxyethylaminomethyl)-, isonicotinate;Theophylline, 7-(2-hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)-, diisonicotinate (ester);DTXSID30966241;LS-149588;1-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-3-(methyl{2-[(pyridine-4-carbonyl)oxy]ethyl}amino)propan-2-yl pyridine-4-carboxylate;1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-3-{methyl[2-(pyridine-4-carbonyloxy)ethyl]amino}propan-2-yl pyridine-4-carboxylate;2-((3-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)-2-(isonicotinoyloxy)propyl)(methyl)amino)ethyl isonicotinate

Chemical Property of 7-Theophyllineethanol, alpha-(N-methylisonicotinoyloxyethylaminomethyl)-, isonicotinate

Chemical Property:

• Vapor Pressure: 2.51E-22mmHg at 25°C
• Boiling Point: 749.2°C at 760 mmHg
• Flash Point: 406.9°C
• Density: 1.38g/cm³
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 12
• Exact Mass: 521.20228161
• Heavy Atom Count: 38
• Complexity: 863

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MSDS Files:

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCOC(=O)C3=CC=NC=C3)OC(=O)C4=CC=NC=C4

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