Dataset

Thioguanine; LC-ESI-Q; MS; POS; 75 V, 90 V

This MassBank record with Accession MSBNK-Waters-WA002772 contains the MS mass spectrum of Thioguanine with the InChIkey WYWHKKSPHMUBEB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
SMILES C1=NC2=C(N1)C(=S)N=C(N2)N
InChI Key WYWHKKSPHMUBEB-UHFFFAOYSA-N
Molecular Formula C5H5N5S
Exact Mass 167.027 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-Waters-WA002772
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
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    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-5787306636 Mcule
    ZINC000006382803 ZINC
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    9555 Rhea
    HMDB0014496 Human Metabolome Database
    14340 Brenda
    51290 Brenda
    29358 Brenda
    45935 Brenda
    2723601 PubChem
    49749672 PubChem: Thomson Pharma
    PD001469 ProbesDrugs
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    WIX31ZPX66 FDA SRS
    LSM-6723 LINCS
    154-42-7 ACToR
    Thioguanine Selleck
    PA451663 PharmGKB
    9555 ChEBI
    SCHEMBL3701 SureChEMBL
    15171129 PubChem: Thomson Pharma
    16902289 PubChem: Thomson Pharma
    14772534 PubChem: Thomson Pharma
    70071589 NMRShiftDB
    532358 eMolecules
    10169597 eMolecules
    5753682 eMolecules
    1056735 eMolecules
    1989215 eMolecules
    DB00352 DrugBank
    CHEMBL727 ChEMBL
    DX4 PDBe
    C07648 KEGG Ligand
    229093 Brenda
    2632 DrugCentral
    THIOGUANINE rxnorm
    THIOGUANINE ANHYDROUS rxnorm
    TABLOID rxnorm
    TIOGUANINE clinicaltrials
    THIOGUANINE clinicaltrials
    TABLOID clinicaltrials
    NSC-752 clinicaltrials
    LANVIS clinicaltrials
    HY-13765 MedChemExpress
    50200099 BindingDB
    1253 Brenda
    229094 Brenda
    THIOGUANINE DailyMed
    THGUAN CCDC
    J21.274A Nikkaji
    6845 Guide to Pharmacology
    DTXSID6023652 EPA CompTox Dashboard
    29360 Brenda
    CB6361837 ChemicalBook
    The data in this table is sourced from UniChem at EBI.