Dataset

Thioguanine

This MassBank record with Accession MSBNK-Waters-WA002776 contains the MS mass spectrum of Thioguanine with the InChIkey WYWHKKSPHMUBEB-UHFFFAOYSA-N.

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

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA002776
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:49:46.883509
MetadataModified	2024-01-11T22:49:47.047994
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
2723601	PubChem
70071589	NMRShiftDB
PD001469	ProbesDrugs
tioguanine	Atlas
WIX31ZPX66	FDA SRS
LSM-6723	LINCS
154-42-7	ACToR
PA451663	PharmGKB
9555	ChEBI
Thioguanine	Selleck
SCHEMBL3701	SureChEMBL
15171129	PubChem: Thomson Pharma
16902289	PubChem: Thomson Pharma
14772534	PubChem: Thomson Pharma
49749672	PubChem: Thomson Pharma
HMDB0014496	Human Metabolome Database
9555	Rhea
thioguanine	DailyMed
CB6361837	ChemicalBook
29360	Brenda
ZINC000006382803	ZINC
45935	Brenda
29358	Brenda
51290	Brenda
14340	Brenda
MCULE-5787306636	Mcule
532358	eMolecules
10169597	eMolecules
5753682	eMolecules
1056735	eMolecules
1989215	eMolecules
DB00352	DrugBank
CHEMBL727	ChEMBL
DX4	PDBe
C07648	KEGG Ligand
THIOGUANINE	DailyMed
50200099	BindingDB
229094	Brenda
THIOGUANINE ANHYDROUS	rxnorm
TABLOID	rxnorm
THIOGUANINE	rxnorm
THIOGUANINE	clinicaltrials
TIOGUANINE	clinicaltrials
TABLOID	clinicaltrials
NSC-752	clinicaltrials
LANVIS	clinicaltrials
HY-13765	MedChemExpress
1253	Brenda
DTXSID6023652	EPA CompTox Dashboard
2632	DrugCentral
6845	Guide to Pharmacology
J21.274A	Nikkaji
THGUAN	CCDC
229093	Brenda
The data in this table is sourced from UniChem at EBI.