ContaminantDB: 7-Methylxanthine

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:11:17 UTC

Update Date

2016-11-09 01:17:21 UTC

Accession Number

CHEM021737

Identification

Common Name

7-Methylxanthine

Class

Small Molecule

Description

An oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
3,7-Dihydro-7-methyl-1H-purine-2,6-dione	ChEBI
7-Methylxanthin	ChEBI
Heteroxanthin	ChEBI
Heteroxanthine	ChEBI
7-Methylxanthine, 7-(13)C-labeled	MeSH
2,6-Dihydroxy-7-methylpurine	HMDB
7-Methyl-3,7-dihydro-1H-purine-2,6-dione	HMDB
7-Methyl-7H-purine-2,6-diol	HMDB
Methylxanthine	HMDB

Chemical Formula

C₆H₆N₄O₂

Average Molecular Mass

166.137 g/mol

Monoisotopic Mass

166.049 g/mol

CAS Registry Number

552-62-5

IUPAC Name

7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Traditional Name

7-methylxanthine

SMILES

CN1C=NC2=C1C(=O)NC(=O)N2

InChI Identifier

InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

InChI Key

PFWLFWPASULGAN-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
Alkaloid or derivatives
Hydroxypyrimidine
Pyrimidine
N-substituted imidazole
Heteroaromatic compound
Imidazole
Azole
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

oxopurine (CHEBI:48991 )
purine alkaloid (CHEBI:48991 )
Purine alkaloids (C16353 )
a small molecule (7-METHYLXANTHINE )

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 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	0.017	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-0.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	76.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	41.82 m³·mol⁻¹	ChemAxon
Polarizability	14.77 Å³	ChemAxon
Number of Rings	2	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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00rb-4900000000-5a121544b907c24f5972	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)	splash10-014i-0900000000-30f6b1fe21e6924b4408	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)	splash10-00xr-6900000000-f5c1b1369f226330b60e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)	splash10-014i-9000000000-3b1edad37f3a300fd3b7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 10V, positive	splash10-014i-0900000000-3c4effaf7fee8c2b61ea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 20V, positive	splash10-014i-0900000000-e2df10d0ab191cf48ad3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 40V, positive	splash10-007k-9000000000-b0fa1ce6138138a94167	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 11V, negative	splash10-0fk9-0900000000-45a47f7201f1b1cc4c0a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 2V, positive	splash10-004i-3900000000-6b031051442287925863	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 4V, positive	splash10-0059-7900000000-8472e8c51cabdb800b2b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-001i-9100000000-68f333821040ae2d706c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 12V, positive	splash10-001i-9100000000-3c01ab92dda7a36ca993	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 14V, positive	splash10-001i-9100000000-92ec6b69d4cfe4cd2a3d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 16V, positive	splash10-001i-9200000000-1a9b42f2cd8d64ed5d47	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 18V, positive	splash10-001i-9000000000-e26454dd03e8fe73c4a8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 26V, positive	splash10-001i-9000000000-9e6003927514a8801358	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 30V, positive	splash10-001i-9000000000-fa3240e26cb87ab70fa4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 35V, positive	splash10-001l-9000000000-9419618135a9b903f29c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 40V, positive	splash10-001l-9000000000-2aa69c9cec10c58e1b56	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-014i-0900000000-ce6eec4ee9efe1c5a732	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-d0d15cf114e854cb9389	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-1900000000-a22c299c1d6da4639631	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kg-9200000000-5a65dfd385a5e35051c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-1fd502b43c7af78c68ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9400000000-93978f7127dd2e954aa0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-212eeb1212b80abd05eb	Spectrum
1D NMR	1H 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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum