ContaminantDB: etamiphyllin

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:34:54 UTC

Update Date

2016-11-09 01:23:23 UTC

Accession Number

CHEM045681

Identification

Common Name

etamiphyllin

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
DIETAMIPHYLLINE	HMDB
1, {3-dimethyl-7-[2-(diethylamino)ethyl]xanthine}	HMDB
1,3-Dimethyl-7-(2-(diethylamino)ethyl)xanthine	HMDB
7-(2-(Diethylamino)ethyl)-1,3-dimethylxanthine	HMDB
7-(2-(Diethylamino)ethyl)-theophylline	HMDB
7-(2-(Diethylamino)ethyl)theophylline	HMDB
7-(Diethylaminoethyl)theophylline	HMDB
Camphophyline	HMDB
Corafil	HMDB
Diaethylaminoaethyl-theophyllin	HMDB
Diethylaminoethyltheophylline	HMDB
Etaminophylline	HMDB
Etamiphyllin	HMDB
Milliphylline	HMDB
Millophyline	HMDB
Millophylline	HMDB
Parephyllin	HMDB
Queryl	HMDB
Solufilina	HMDB
Soluphyline	HMDB
Theophylline, {7-[2-(diethylamino)ethyl]-}	HMDB
{7-[(diethylamino)ethyl]theophylline}	HMDB
{7-[2-(diethylamino)ethyl]-1,} 3-dimethylxanthine	HMDB
{7-[2-(diethylamino)ethyl]theophylline}	HMDB
Solucyclin	HMDB
Etamiphyllin monohydrochloride	HMDB
Camphophylline	HMDB
Etamiphylline camphorsulfonate	HMDB
Etamiphylline camsylate	HMDB
Etamiphylline hydrochloride	HMDB
Ethamicyclin	HMDB

Chemical Formula

C₁₃H₂₁N₅O₂

Average Molecular Mass

279.338 g/mol

Monoisotopic Mass

279.170 g/mol

CAS Registry Number

314-35-2

IUPAC Name

7-[2-(diethylamino)ethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Traditional Name

queryl

SMILES

CCN(CC)CCN1C=NC2=C1C(=O)N(C)C(=O)N2C

InChI Identifier

InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3

InChI Key

AWKLBIOQCIORSB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

Xanthine
6-oxopurine
Purinone
Alkaloid or derivatives
Pyrimidone
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Tertiary amine
Tertiary aliphatic amine
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

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
Water Solubility	7.22 g/L	ALOGPS
logP	1	ALOGPS
logP	0.19	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	9.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	77.35 m³·mol⁻¹	ChemAxon
Polarizability	30.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-059i-9350000000-e8d0cbd64cf26ad79cf7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-001i-0090000000-24de5554a3230bae35da	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a59-0090000000-0f846dbbb2c28c34aa0e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-1690000000-7a2ad4234d4b79f48de4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-05g1-5910000000-117e574da6c669d3d5c7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-006w-9800000000-4ad19ac0e37755d836cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-24de5554a3230bae35da	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-0090000000-0f846dbbb2c28c34aa0e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-05g1-5910000000-117e574da6c669d3d5c7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-1690000000-7a2ad4234d4b79f48de4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-05g1-5910000000-2fcbecf8bcb09a1ca188	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-006w-9800000000-dde5682309248ef4b521	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-006w-9800000000-4ad19ac0e37755d836cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-006w-9800000000-ec87d607e9d08494680b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-05g1-5910000000-4e9b7db1cca01b44b848	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0290000000-a8d73ba8f5e7c7397576	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zfr-1970000000-a46f2cb1d92ab217e63b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fk9-9700000000-606369189d0d9dfa0dae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-13395846fa499215b0d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-3690000000-2a3fc4fc3122587fcaa1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0rr0-9810000000-bbf914202e04a2dd42f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-36ccbb06f847a81e09da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-0090000000-946951cb7b36b1d93330	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ac0-2920000000-8f92ac4a9b239c0d4991	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-5e15b2cd80a97736db8d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0970000000-d78c9e1e09a0bb3144af	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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

DB13592

HMDB ID

HMDB0041889

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

Etamiphylline

Chemspider ID

26354

ChEBI ID

Not Available

PubChem Compound ID

28329

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

etamiphyllin (CHEM045681)

Structure for CHEM045681: etamiphyllin