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3-methylxanthine

Properties

Image

Occurences in reactions

MNX_ID

MNXM1890

	#reac
in my sandbox	0
in MNXref (generic)	15
in models (compartimentalized)	0

formula

C₆H₆N₄O₂

charge

mass

166.04908

reference

InChIKey

GMSNIKWWOQHZGF-UHFFFAOYSA-N

InChI

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

SMILES

Cn1c(=O)[nH]c(=O)c2[nH]cnc21

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:62208 chebi:62208	3-methylxanthine 3,7-dihydro-3-methyl-1H-purine-2,6-dione 3-methyl-3,7(9)-dihydro-purine-2,6-dione 3-methyl-3,7-dihydro-1H-purine-2,6-dione 3-methyl-7H-xanthine N(1)-demethyltheophylline
envipath:...cabf19578c5c envipathM:...cabf19578c5c kegg.compound:C16357 keggC:C16357	3-Methylxanthine
hmdb:HMDB0001886	3-Methylxanthine 2,6-Dihydroxy-3-methylpurine 2-oxo-3-Methylhypoxanthine 3 MX 3,9-Dihydro-3-methyl-1H-purine-2,6-dione 3-Methyl xanthine 3-Methyl-3,7(9)-dihydro-purine-2,6-dione 3-Methyl-3,9-dihydro-2H,6H-purine-2,6-dione 3-Methyl-3,9-dihydro-purine-2,6-dione 3-Methylxanthine, methyl-(13)C-labeled 3-Methylxanthine, monopotassium salt 3-Methylxanthine, monosodium salt 3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 3-methylxanthine Purine analog
seed.compound:cpd15073 seedM:cpd15073	3-Methylxanthine 3-methylxanthine
CHEBI:62207 chebi:62207	3-methyl-9H-xanthine 2-oxo-3-methylhypoxanthine 3 MX 3,9-dihydro-3-methyl-1H-purine-2,6-dione 3-Methylxanthine 3-methyl-3,7(9)-dihydro-purine-2,6-dione 3-methyl-3,9-dihydro-1H-purine-2,6-dione 3-methyl-3,9-dihydro-2H,6H-purine-2,6-dione
metacyc.compound:3-METHYLXANTHINE metacycM:3-METHYLXANTHINE	3-methylxanthine
CHEBI:62205 chebi:62205	3-methylxanthine 3-methylxanthines
envipath:...6fc8d77bd6cf envipathM:...6fc8d77bd6cf	compound 0062109
hmdb:HMDB01886 keggC:M_C16357 seedM:M_cpd15073	secondary/obsolete/fantasy identifier