Dataset

3-Methylxanthine, 2,6-Dihydroxy-3-methylpurine, 3-MX, 3,7-dihydro-3-methyl-1H-purine-2,6-dione

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS103103 contains the MS2 mass spectrum of 3-Methylxanthine, 2,6-Dihydroxy-3-methylpurine, 3-MX, 3,7-dihydro-3-methyl-1H-purine-2,6-dione with the InChIkey GMSNIKWWOQHZGF-UHFFFAOYSA-N.

Chemical Info

molecular Image
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 CN1C2=C(C(=O)NC1=O)NC=N2
InChI Key GMSNIKWWOQHZGF-UHFFFAOYSA-N
Molecular Formula C6H6N4O2
Exact Mass 166.140 g/mol

Data and Resources

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-PS103103
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:14:45.996491
MetadataModified 2025-02-09T19:19:15.391230
MetadataPublished 2009-02-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
50001515 BindingDB
DTXSID90148107 EPA CompTox Dashboard
4207 Brenda
FADCUI CCDC
HY-50723 MedChemExpress
J3.360J Nikkaji
C16357 KEGG Ligand
CHEMBL619 ChEMBL
62207 ChEBI
62208 ChEBI
70639 PubChem
60027791 NMRShiftDB
PD001242 ProbesDrugs
15219443 PubChem: Thomson Pharma
1076-22-8 ACToR
16472201 PubChem: Thomson Pharma
WS6X982OEC FDA SRS
975955 eMolecules
489521 eMolecules
MTBLC62207 Metabolights
MTBLC62208 Metabolights
112444 Brenda
ZINC000004685854 ZINC
HMDB0001886 Human Metabolome Database
62208 Rhea
CB6349064 ChemicalBook
168682 Brenda
SCHEMBL237146 SureChEMBL
MCULE-1015315695 Mcule
The data in this table is sourced from UniChem at EBI.