Dataset

1,3-Dimethylurate, Oxytheophylline, 1,3-Dimethyl-2,6,8-trihydroxypurine, 1,3-Dimethyluric acid

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS102905 contains the MS2 mass spectrum of 1,3-Dimethylurate, Oxytheophylline, 1,3-Dimethyl-2,6,8-trihydroxypurine, 1,3-Dimethyluric acid with the InChIkey OTSBKHHWSQYEHK-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
SMILES	CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2
InChI Key	OTSBKHHWSQYEHK-UHFFFAOYSA-N
Molecular Formula	C7H8N4O3
Exact Mass	196.166 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PS102905
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T21:07:04.676873
MetadataModified	2024-01-11T21:07:04.859324
MetadataPublished	2009-02-09

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL795	ChEMBL
MCULE-5394127120	Mcule
J125.707B	Nikkaji
HY-W014993	MedChemExpress
DTXSID50241466	EPA CompTox Dashboard
CB0747509	ChemicalBook
39967	Brenda
HMDB0001857	Human Metabolome Database
126009	Brenda
ZINC000100043983	ZINC
MTBLC68447	Metabolights
70346	PubChem
15463064	PubChem: Thomson Pharma
SCHEMBL438597	SureChEMBL
C222JTI9I3	FDA SRS
944-73-0	ACToR
68447	ChEBI
PD099473	ProbesDrugs
491352	eMolecules
The data in this table is sourced from UniChem at EBI.