1,1'-(1-((1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)methyl)-1,2-ethanediyl) di-3-pyridinecarboxylate
Basic information
- CAS
17692-30-7- Standard SMILES
Cn1c(=O)c2c(ncn2CC(COC(=O)c2cccnc2)OC(=O)c2cccnc2)n(C)c1=O- InChIKey
ZMXGPGZXYJCCHZ-UHFFFAOYSA-N- Molecular formula
- C22H20N6O6
- Average molar mass
- 464.4 g/mol
- Monoisotopic mass
- 464.14443238
Names & identifiers
- Preferred name
- 1,1'-(1-((1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)methyl)-1,2-ethanediyl) di-3-pyridinecarboxylate
- IUPAC
- [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate
- English name
- diniprofylline
- Molecular formula
- C22H20N6O6
- Molecular weight
- 464.436
Names & synonyms
Diniprofylline17692-30-7DiniprofilinaDiniprofyllinum2F70GCU00A3-Pyridinecarboxylic acid, 1-((1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)methyl)-1,2-ethanediyl esterNicotinic acid, diester with 7-(2,3-dihydroxypropyl)theophyllineRefChem:9065427-((2,3-dihydroxypropyl)theophylline bisnicotinate ester)1,1'-(1-((1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)methyl)-1,2-ethanediyl) di-3-pyridinecarboxylate241-682-1Corverum
Show more names
CoreverumBSM-5020MDiniprophylline3-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)propane-1,2-diyl dinicotinateBis(nicotinic acid)3-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-7-yl)propane-1,2-diyl esterBis(nicotinic acid)3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propane-1,2-diyl ester3-Pyridinecarboxylic acid, 1,1'-[1-[(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)methyl]-1,2-ethanediyl] ester
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 796
Physicochemical properties
- Boiling point
- 735.5 · 735.5±70.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 3.02 · 3.02±0.10(Predicted)
- FDA UNII
- 2 F70GCU00A · 2F70GCU00A
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Agents that cause an increase in the expansion of a bronchus or bronchial tubes.
Compounds which inhibit or antagonize the biosynthesis or actions of phosphodiesterases.
Applications
UsesDiniprofylline, a bronchodilator, is a phosphodiesterase inhibitor. Diniprofylline possesses the potential to interact with human ACE2 and prevent its recognition by SARS-CoV-2[1].
Related reactions
0 records
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Compound notes
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