ContaminantDB: 7-Methyluric acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 19:22:37 UTC

Update Date

2016-11-09 01:22:10 UTC

Accession Number

CHEM039947

Identification

Common Name

7-Methyluric acid

Class

Small Molecule

Description

7-Methyluric acid is the minor urinary metabolites of caffeine. Caffeine is metabolized mainly in the liver undergoing demethylation and oxidation.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Methylate	Generator
7-Methylic acid	Generator

Chemical Formula

C₆H₆N₄O₃

Average Molecular Mass

182.137 g/mol

Monoisotopic Mass

182.044 g/mol

CAS Registry Number

612-37-3

IUPAC Name

7-methyl-7H-purine-2,6,8-triol

Traditional Name

7-methyluric acid

SMILES

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

InChI Identifier

InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)

InChI Key

YHNNPKUFPWLTOP-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
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

oxopurine (CHEBI:80470 )
Purine alkaloids (C16355 )
a small molecule (CPD-12481 )

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	3.71 g/L	ALOGPS
logP	-1	ALOGPS
logP	0.93	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	9.66	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	43.78 m³·mol⁻¹	ChemAxon
Polarizability	16 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	splash10-03ei-1900000000-48944d897b1adbf7ce06	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1900000000-f57c47ccec2c2b69b071	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0296-4900000000-ebbc7335634b0e97bcf5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-8bd5030d7bf459ee04ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0006-9500000000-2c6fa1ec58fe83426c56	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-001i-0900000000-d047affd76adf79850f1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-001i-0900000000-586897d99a4bf96f59e9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-001i-0900000000-76edc65ffad189950def	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-001i-0900000000-98bd5bea3d7112e121f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, positive	splash10-015c-0900000000-9bc9bace27b6ee9a6492	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, positive	splash10-014i-3900000000-0f68eaedf01ce0b10f9e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 11V, positive	splash10-014i-9600000000-44337706f27a0c5257a0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 14V, positive	splash10-014i-9100000000-5daafdc771ce214d9f0c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 17V, positive	splash10-014i-9000000000-d2d2560858af2ff10256	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 21V, positive	splash10-014i-9000000000-af480b14991f0c34f8c9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, positive	splash10-014l-0900000000-7ad68dcc2845f0521934	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, positive	splash10-014i-9000000000-f647da344adbdf7bfb1b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, positive	splash10-03di-0900000000-31bc5353954a5354da02	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, positive	splash10-000i-0900000000-e15d4534ccde7995ef2c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, positive	splash10-03di-0900000000-8cd35e2b2191f4fb94a1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-0006-1900000000-0ea800756f4ab5ea3d25	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-0006-4900000000-eb83967fc3d3b0d6d8f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-014l-9600000000-f093dd738be634d15c18	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, positive	splash10-014i-9200000000-4325df2e79ca823ab375	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, positive	splash10-03di-3900000000-d886e409484c63f57cdf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 12V, positive	splash10-014i-9000000000-00768f9b511deaef6344	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

Not Available

HMDB ID

HMDB0011107

FooDB ID

FDB027890

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

69160

Kegg Compound ID

C16355

YMDB ID

Not Available

ECMDB ID

M2MDB005814

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

7-Methyluric acid (CHEM039947)

Structure for CHEM039947: 7-Methyluric acid