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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:46:14 UTC
Update Date2022-03-07 02:57:13 UTC
HMDB IDHMDB0041889
Secondary Accession Numbers
  • HMDB41889
Metabolite Identification
Common NameEtamiphylline
DescriptionEtamiphylline, also known as camphophyline or millophyline, 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. Based on a literature review very few articles have been published on Etamiphylline.
Structure
Data?1563863711
Synonyms
ValueSource
DIETAMIPHYLLINEHMDB
1, {3-dimethyl-7-[2-(diethylamino)ethyl]xanthine}HMDB
1,3-Dimethyl-7-(2-(diethylamino)ethyl)xanthineHMDB
7-(2-(Diethylamino)ethyl)-1,3-dimethylxanthineHMDB
7-(2-(Diethylamino)ethyl)-theophyllineHMDB
7-(2-(Diethylamino)ethyl)theophyllineHMDB
7-(Diethylaminoethyl)theophyllineHMDB
CamphophylineHMDB
CorafilHMDB
Diaethylaminoaethyl-theophyllinHMDB
DiethylaminoethyltheophyllineHMDB
EtaminophyllineHMDB
EtamiphyllinHMDB
MilliphyllineHMDB
MillophylineHMDB
MillophyllineHMDB
ParephyllinHMDB
QuerylHMDB
SolufilinaHMDB
SoluphylineHMDB
Theophylline, {7-[2-(diethylamino)ethyl]-}HMDB
{7-[(diethylamino)ethyl]theophylline}HMDB
{7-[2-(diethylamino)ethyl]-1,} 3-dimethylxanthineHMDB
{7-[2-(diethylamino)ethyl]theophylline}HMDB
SolucyclinHMDB
Etamiphyllin monohydrochlorideHMDB
CamphophyllineHMDB
Etamiphylline camphorsulfonateHMDB
Etamiphylline camsylateHMDB
Etamiphylline hydrochlorideHMDB
EthamicyclinHMDB
Chemical FormulaC13H21N5O2
Average Molecular Weight279.3381
Monoisotopic Molecular Weight279.169524941
IUPAC Name7-[2-(diethylamino)ethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Traditional Namequeryl
CAS Registry Number314-35-2
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 KeyAWKLBIOQCIORSB-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentXanthines
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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point75 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.22 g/LALOGPS
logP1ALOGPS
logP0.19ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)9.26ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.35 m³·mol⁻¹ChemAxon
Polarizability30.38 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+165.81831661259
DarkChem[M-H]-163.39331661259
DeepCCS[M+H]+160.06830932474
DeepCCS[M-H]-157.7130932474
DeepCCS[M-2H]-191.28730932474
DeepCCS[M+Na]+167.31530932474
AllCCS[M+H]+163.932859911
AllCCS[M+H-H2O]+160.632859911
AllCCS[M+NH4]+166.932859911
AllCCS[M+Na]+167.832859911
AllCCS[M-H]-168.632859911
AllCCS[M+Na-2H]-168.932859911
AllCCS[M+HCOO]-169.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EtamiphyllineCCN(CC)CCN1C=NC2=C1C(=O)N(C)C(=O)N2C2795.6Standard polar33892256
EtamiphyllineCCN(CC)CCN1C=NC2=C1C(=O)N(C)C(=O)N2C2331.9Standard non polar33892256
EtamiphyllineCCN(CC)CCN1C=NC2=C1C(=O)N(C)C(=O)N2C2273.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Etamiphylline GC-MS (Non-derivatized) - 70eV, Positivesplash10-059i-9350000000-e8d0cbd64cf26ad79cf72017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Etamiphylline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Etamiphylline LC-ESI-QTOF , positive-QTOFsplash10-001i-0090000000-24de5554a3230bae35da2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Etamiphylline LC-ESI-QTOF , positive-QTOFsplash10-0a59-0090000000-0f846dbbb2c28c34aa0e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Etamiphylline LC-ESI-QTOF , positive-QTOFsplash10-0a4i-1690000000-7a2ad4234d4b79f48de42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Etamiphylline LC-ESI-QTOF , positive-QTOFsplash10-05g1-5910000000-117e574da6c669d3d5c72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Etamiphylline LC-ESI-QTOF , positive-QTOFsplash10-006w-9800000000-4ad19ac0e37755d836cd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Etamiphylline 10V, Positive-QTOFsplash10-001i-0090000000-24de5554a3230bae35da2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Etamiphylline 20V, Positive-QTOFsplash10-0a59-0090000000-0f846dbbb2c28c34aa0e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Etamiphylline 40V, Positive-QTOFsplash10-05g1-5910000000-117e574da6c669d3d5c72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Etamiphylline 30V, Positive-QTOFsplash10-0a4i-1690000000-7a2ad4234d4b79f48de42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Etamiphylline 40V, Positive-QTOFsplash10-05g1-5910000000-2fcbecf8bcb09a1ca1882021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Etamiphylline 50V, Positive-QTOFsplash10-006w-9800000000-dde5682309248ef4b5212021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Etamiphylline 50V, Positive-QTOFsplash10-006w-9800000000-4ad19ac0e37755d836cd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Etamiphylline 50V, Positive-QTOFsplash10-006w-9800000000-ec87d607e9d08494680b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Etamiphylline 40V, Positive-QTOFsplash10-05g1-5910000000-4e9b7db1cca01b44b8482021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etamiphylline 10V, Positive-QTOFsplash10-001i-0290000000-a8d73ba8f5e7c73975762017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etamiphylline 20V, Positive-QTOFsplash10-0zfr-1970000000-a46f2cb1d92ab217e63b2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etamiphylline 40V, Positive-QTOFsplash10-0fk9-9700000000-606369189d0d9dfa0dae2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etamiphylline 10V, Negative-QTOFsplash10-004i-0190000000-13395846fa499215b0d72017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etamiphylline 20V, Negative-QTOFsplash10-004i-3690000000-2a3fc4fc3122587fcaa12017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etamiphylline 40V, Negative-QTOFsplash10-0rr0-9810000000-bbf914202e04a2dd42f52017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etamiphylline 10V, Positive-QTOFsplash10-001i-0090000000-36ccbb06f847a81e09da2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etamiphylline 20V, Positive-QTOFsplash10-053r-0090000000-946951cb7b36b1d933302021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etamiphylline 40V, Positive-QTOFsplash10-0ac0-2920000000-8f92ac4a9b239c0d49912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etamiphylline 10V, Negative-QTOFsplash10-004i-0090000000-5e15b2cd80a97736db8d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etamiphylline 20V, Negative-QTOFsplash10-004i-0970000000-d78c9e1e09a0bb3144af2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13592
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26354
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEtamiphylline
METLIN IDNot Available
PubChem Compound28329
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available