FComEx: 1-Methyluric acid (PC000781)

Record Information

Version

1.0

Creation date

2015-10-09 22:32:39 UTC

Update date

2017-01-19 02:36:36 UTC

FoodComEx ID

PC000781

FoodDB Record

FDB023107

Chemical Information

Name

1-Methyluric acid

Description

1-Methyluric acid, also known as 1-methylate, 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. An oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by a methyl group at N-1. 1-Methyluric acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Methyluric acid exists in all living organisms, ranging from bacteria to humans. 1-methyluric acid can be biosynthesized from 1-methylxanthine through the action of the enzyme xanthine dehydrogenase/oxidase. In humans, 1-methyluric acid is involved in caffeine metabolism.

CAS Number

708-79-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-Methylate	Generator
1-Methylic acid	Generator
1-Methylurate	hmdb

Chemical Formula

C6H6N4O3

IUPAC name

1-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

InChI Identifier

InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)

InChI Key

QFDRTQONISXGJA-UHFFFAOYSA-N

Isomeric SMILES

CN1C(=O)NC2=C(NC(=O)N2)C1=O

Average Molecular Weight

182.1368

Monoisotopic Molecular Weight

182.043990078

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