Etofylline nicotinate

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Etofylline nicotinate are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Etofylline nicotinate?

The molecule Etofylline nicotinate presents a molecular formula of C15H15N5O4 and its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl pyridine-3-carboxylate.

Etofylline is a xanthine derivative used as a bronchodilator. It is structurally similar to theophylline and caffeine. Etofylline has a molecular weight of 276.31 g/mol and a chemical structure of C13H18N4O3..

Etofylline is used as a bronchodilator for the treatment of bronchospasm in asthmatic patients. It works by relaxing the smooth muscles in the airways, which allows air to flow more freely and makes breathing easier. Etofylline is also used to treat other respiratory conditions such as chronic obstructive pulmonary disease (COPD) and emphysema..

Etofylline exists in tablet and injectable form. It is typically taken two or three times a day. Common side effects of etofylline include headache, nausea, and vomiting. Etofylline can also cause dizziness and insomnia..

Etofylline should not be used in patients with certain medical conditions such as heart disease, high blood pressure, or seizures. It should also be used with caution in pregnant or breastfeeding women..

3D structure

Cartesian coordinates

Geometry of Etofylline nicotinate in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Etofylline nicotinate ZWIAODBBEZGVPY-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Etofylline nicotinate

 

Molecule descriptors

 
IUPAC name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl pyridine-3-carboxylate
InChI codeInChI=1S/C15H15N5O4/c1-18-12-11(13(21)19(2)15(18)23)20(9-17-12)6-7-24-14(22)10-4-3-5-16-8-10/h3-5,8-9H,6-7H2,1-2H3
InChI KeyZWIAODBBEZGVPY-UHFFFAOYSA-N
SMILESCn1c(=O)c2c(ncn2CCOC(=O)c2cccnc2)n(C)c1=O

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • 13425-39-3
  • 2-(1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl nicotinate
  • 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl nicotinate
  • 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl pyridine-3-carboxylate
  • DB13842
  • Etofylline nicotinate
  • Q15408405
  • SN6D1V68DL

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC5425173
  • UNII-SN6D1V68DL
  • DTXSID30158609
  • CHEMBL3707239
  • CHEBI:135405
  • EINECS 236-544-2
  • SCHEMBL1649975

Physico-Chemical properties

IUPAC name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl pyridine-3-carboxylate
Molecular formulaC15H15N5O4
Molecular weight329.311
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity85.44
LogP-0.3
Topological polar surface area101.0

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.