ContaminantDB: Aminophylline

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 02:49:00 UTC

Update Date

2016-10-28 10:01:44 UTC

Accession Number

CHEM020979

Identification

Common Name

Aminophylline

Class

Small Molecule

Description

Aminophylline is a drug combination that contains theophylline and ethylenediamine in a 2:1 ratio. Once in the body, theophylline is released and acts as a phosphodiesterase inhibitor, adenosine receptor blocker, and histone deacetylase activator. Similar to other theophyllines, aminophylline is indicated for the treatment of lung diseases such as asthma, chronic bronchitis, and COPD. The majority of aminophylline medications are discontinued and the remaining medications on the market are in short supply.

Contaminant Sources

Cosmetic Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Somophyllin	Kegg
Theophylline ethylenediamine	Kegg
Aminophyllin	HMDB, MeSH
Aminophylline anhydrous	HMDB
Aminophylline dihydrate	HMDB
Aminophylline dye free	HMDB
Carine	MeSH
Diaphyllin	MeSH
Drafilyn	MeSH
Duraphyllin	MeSH
Euphyllin retard	MeSH
Mini-lix	MeSH
Mundiphyllin retard	MeSH
Tari-dog	MeSH
Theophyllamin jenapharm	MeSH
Aminodur	MeSH
Clonofilin	MeSH
Corophyllin	MeSH
Euphylline	MeSH
Novophyllin	MeSH
Phyllocontin	MeSH
Truphylline	MeSH
Afonilum	MeSH
Cardophyllin	MeSH
Euphyllin	MeSH
Godafilin	MeSH
Theophyllamine	MeSH
Theophyllin edaratiopharm	MeSH
Aminophylline DF	MeSH
Ethylenediamine, theophylline	MeSH
Eufilina	MeSH
Eufilina venosa	MeSH
Mundiphyllin	MeSH
Phyllotemp	MeSH
Theophyllin eda ratiopharm	MeSH
Theophyllin eda-ratiopharm	MeSH

Chemical Formula

C₁₆H₂₄N₁₀O₄

Average Molecular Mass

420.426 g/mol

Monoisotopic Mass

420.198 g/mol

CAS Registry Number

Not Available

IUPAC Name

bis(1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione); ethane-1,2-diamine

Traditional Name

ethylenediamine; bis(theophylline)

SMILES

NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O

InChI Identifier

InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2

InChI Key

FQPFAHBPWDRTLU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
logP	-0.77	ChemAxon
pKa (Strongest Acidic)	7.82	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	44.93 m³·mol⁻¹	ChemAxon
Polarizability	16.86 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-001i-1900000000-f6d60952fa154f363515	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-001i-1900000000-f6d60952fa154f363515	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-d88bcbeef6b136a4a7cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000900000-d88bcbeef6b136a4a7cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000900000-d88bcbeef6b136a4a7cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-7469b5fd344d49cea9ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000900000-7469b5fd344d49cea9ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0000900000-7469b5fd344d49cea9ac	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB01223

HMDB ID

HMDB0015354

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Aminophylline

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

9433

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Aminophylline (CHEM020979)

Structure for CHEM020979: Aminophylline