MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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theacrine

	Properties	Image
MNX_ID	MNXM9536
reference	chebi:139388
formula	C₉H₁₂N₄O₃
global charge	0
mol weight	224.22
InChIKey	QGDOQULISIQFHQ-UHFFFAOYSA-N
InChI	InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3
SMILES	CN1C(=O)C2=C(N(C)C1=O)N(C)C(=O)N2C

MNX internals

InChI (mnx)	InChI=1/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3
SMILES (mnx)	[CH3:1][N:10]1[C:5]2=[C:6]([N:11]([CH3:2])[C:8]1=[O:15])[N:12]([CH3:3])[C:9](=[O:16])[N:13]([CH3:4])[C:7]2=[O:14]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:139388 chebi:139388 QGDOQULISIQFHQ-UHFFFAOYSA-N	theacrine 1,3,7,9-tetramethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione 1,3,7,9-tetramethyluric acid Ba 2750 TeaCrine temorine temurin tetramethyl uric acid tetramethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione tetramethyluric acid
metacyc.compound:CPD-12505 metacycM:CPD-12505 seed.compound:cpd23452 seedM:cpd23452 QGDOQULISIQFHQ-UHFFFAOYSA-N	1,3,7,9-tetramethylurate 1,3,7,9-tetramethyluric acid theacrine
hmdb:HMDB0004328 QGDOQULISIQFHQ-UHFFFAOYSA-N	Temurin 1,3,7, 9-Tetramethyluric acid 1,3,7,9-Tetramethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione 1,3,7,9-Tetramethylate 1,3,7,9-Tetramethylic acid 1,3,7,9-Tetramethyluric acid 1379-Tetramethylate 1379-Tetramethylic acid 1379-Tetramethyluric acid Ba 2750 TeaCrine Temorine Tetramethyl urate Tetramethyl uric acid Tetramethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione Tetramethylate Tetramethylic acid Tetramethyluric acid Theacrine tetramethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione tetramethyluric acid
hmdb:HMDB04328 seedM:M_cpd23452	secondary/obsolete/fantasy identifier