Molecule

1,3,7-trimethyluric acid

AlkaPlorer ID: AK025101

Synonym: '1,3,7-Trimethyluric acid', 'MLS000099796', '8-hydroxy-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione', 'SMR000071432', '1,3,7-trimethylurate', '8-oxy-caffeine', '7,9-dihydro-1,3,7-trimethyl-1H-purine-2,6,8(3H)-trione'

IUPAC Name: 1,3,7-trimethyl-9H-purine-2,6,8-trione

Structure

SMILES: CN1C(=O)C2=C(N=C(O)N2C)N(C)C1=O

InChI: InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)

InChIKey: BYXCFUMGEBZDDI-UHFFFAOYSA-N

Reference

Comparative metabolomic responses to gibberellic acid and 6-benzylaminopurine in Cunila menthoides Benth. (Lamiaceae): a contribution to understand the metabolic pathways

PubChem CID: 79437

CAS: 5415-44-1

LOTUS: LTS0180793

COCONUT: CNP0137100

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Mus musculus	Mus	Muridae	Rodentia	Mammalia	Chordata	Metazoa	Eukaryota

Properties Information

Molecule Weight: 210.193

TPSA？: 82.05000000000001

MolLogP？: -1.323700000000001

Number of H-Donors: 1

Number of H-Acceptors: 7

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Bromodomain adjacent to zinc finger domain protein 2B	Potency	707.9	nM	None
Homo sapiens	DNA polymerase iota	Potency	112201.8	nM	None
Homo sapiens	Guanine nucleotide-binding protein G(s), subunit alpha	Potency	25118.9	nM	None
None	Unchecked	IC50	67000.0	nM	10.1016/j.bmcl.2009.11.017
None	Unchecked	IC50	70000.0	nM	10.1016/j.bmcl.2009.11.017
None	Unchecked	Potency	4466.8	nM	None
None	Unchecked	Potency	8196.1	nM	None

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT000491	*C.Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O>>Cn1c(=O)c2c(n(C)c1=O)n(C)c(=O)n2C	RXN-11549
AKRT010673	CNC(=O)N(C)[C@@H]1NC(=O)N(C)C1=O.O=C=O>>Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O	MNXR179875
AKRT014615	C[SAH].Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O>>Cn1c(=O)c2c(n(C)c1=O)n(C)c(=O)n2C	65536
AKRT015516	Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O>>CN1C(=O)N(C)C2=NC(=O)N(C)C2(O)C1=O	RXN-15454
AKRT015517	Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O>>CNC(=O)N(C)C1NC(=O)N(C)C1=O	R07981
AKRT015518	Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O>>O=C=O	R07981
AKRT015523	Cn1c(=O)c2c(ncn2C)n(C)c1=O>>Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O	RXN-11522