MERCAPTOPURINE


Trade Names	MERCAPTOPURINE PURINETHOL PURIXAN
Synonyms	6-mercaptopurine 6-mercaptopurine monohydrate Mercaptopurine Mercaptopurine anhydrous Mercaptopurine hydrate Mercaptopurinum NSC-755 NSC-759614 Puri-nethol Purinethol Purixan Xaluprine
Status
Molecule Category	Free-form
ATC	L01BB02
UNII	E7WED276I5


InChI Key	WFFQYWAAEWLHJC-UHFFFAOYSA-N
Smiles	O.S=c1[nH]cnc2nc[nH]c12
InChI	InChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2

Property Name	Value
Molecular Formula	C5H6N4OS
Molecular Weight	170.2
AlogP	0.64
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	54.46
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	10.0

Mechanism of Action	Action	Reference
Amidophosphoribosyltransferase inhibitor	INHIBITOR	PubMed DailyMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	-	-	-	0.5-28
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	105.34-107.78

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cricetulus griseus	-	-	-	-	105.34-107.78
Homo sapiens	-	7-149.5	-	-	0.5-80
Mus musculus	-	3-24	-	-	31.8-99.9
Rattus norvegicus	-	-	-	-	12-28

Header

Compound Name

Maximum Phase

Compound Structure

Smile

Inchi

InchiKey

Compound Properties

Molecular Formula

Molecular Weight

ALogP

PSA

Header

Compound Name

Maximum Phase

Compound Structure

Smile

Inchi

InchiKey

Compound Properties

Molecular Formula

Molecular Weight

ALogP

PSA

Resources	Reference
ChEBI	31822
ChEMBL	CHEMBL1200751
DrugBank	DB01033
FDA SRS	E7WED276I5
Guide to Pharmacology	7226
KEGG	C01756
PubChem	2724350
SureChEMBL	SCHEMBL141410
ChEBI	94796
ChEMBL	CHEMBL1425
DrugBank	DB01033
DrugCentral	1708
FDA SRS	PKK6MUZ20G
Human Metabolome Database	HMDB0015167
Guide to Pharmacology	7226
KEGG	C02380
PDB	PM6
PharmGKB	PA450379
PubChem	2724350
SureChEMBL	SCHEMBL3893
ZINC	ZINC000004658290

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

MERCAPTOPURINE

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

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