FComEx: Xanthine (PC000061)

Record Information

Version

1.0

Creation date

2015-10-09 22:27:48 UTC

Update date

2017-01-19 02:36:11 UTC

FoodComEx ID

PC000061

FoodDB Record

FDB001977

Chemical Information

Name

Xanthine

Description

Found in potatoes, coffee beans, etc.

CAS Number

69-89-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1H-Purine-2,6-diol	HMDB
1H-Purine-2,6-dione, 3,7-dihydro-	biospider
1H-Purine-2,6-dione, 3,9-dihydro-	biospider
2-Oxohypoxanthine	biospider
2,6-Dihydroxypurine	db_source
2,6-Dioxo-1,2,3, 6-tetrahydropurine	biospider
2,6-Dioxo-1,2,3,6-tetrahydropurine	biospider
2,6-Dioxopurine	biospider
2,6-Purinediol	db_source
2,6(1,3)-Purinedion	HMDB
3,7-dihydro-1H-Purine-2,6-dione	HMDB
3,7-Dihydro-1H-purine-2,6-dione, 9CI	db_source
3,7-Dihydropurine-2,6-dione	biospider
3,9-Dihydro-1H-purine-2,6-dione	biospider
3,9-Dihydro-purine-2,6-dione	biospider
7H-xanthine	biospider
9H-Purine-2,6-(1H,3H)-dione	biospider
9H-Purine-2,6-diol	biospider
9H-Purine-2,6(1H,3H)-dione	HMDB
9H-Xanthine	biospider
Dioxopurine	biospider
Isoxanthine	HMDB
Pseudoxanthine	HMDB
Purine-2,6-(1H,3H)-dione	biospider
Purine-2,6-diol	HMDB
Purine-2,6(1H,3H)-dione	biospider
Purine-2(3H),6(1H)-dione	biospider
Xan	ChEBI
Xanthic oxide	HMDB
Xanthin	HMDB

Chemical Formula

C15H12N12O6

IUPAC name

tris(9H-purine-2,6-diol)

InChI Identifier

InChI=1S/3C5H4N4O2/c3*10-4-2-3(7-1-6-2)8-5(11)9-4/h3*1H,(H3,6,7,8,9,10,11)

InChI Key

KPILEYHQAXBFOG-UHFFFAOYSA-N

Isomeric SMILES

OC1=NC(=O)NC2=C1N=CN2.O=C1NC2=C(N=CN2)C(=O)N1.O=C1NC2=C(NC=N2)C(=O)N1

Average Molecular Weight

456.3326

Monoisotopic Molecular Weight

456.100276176

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