6-Mercaptopurine monohydrate - ≥98% , CAS No.6112-76-1

CAS: 6112-76-1 Cat. No.: M111820 Molecular Weight: 170.19 Beilstein Registry Number: 4012091 EC Number: 612-090-4
AVAILABLE TO ORDER
GRADE & PURITY ≥98%
Synonyms
6,7-dihydro-3H-purine-6-thione hydrate | M-2690 | MERCAPTOPURINE [WHO-DD] | HMS2233O12 | MERCAPTOPURINE HYDRATE [JAN] | Q27114691 | 6-Mercaptopurine (6-MP) Monohydrate | 7H-purine-6-thiol hydrate | MERCAPTOPURINE [ORANGE BOOK] | Mercaptopurine, British Ph
Storage
Store at 2-8°C
Shipped In
Wet ice
 ·  off list, applied to all prices below.
Size
Status
Price
Qty
1g
M111820-1g
2

$9.90

$14.90
Save $5.00 (33.56%)
5g
M111820-5g
1

$14.90

$22.90
Save $8.00 (34.93%)
25g
M111820-25g
1

$35.90

$53.90
Save $18.00 (33.40%)
Enter a quantity for the sizes you want to add.
🧪

Why this grade

≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 5 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

6-Mercaptopurine is a widely used antileukemic agent that inhibits de novo purine synthesis through incorporation of thiopurine methyltransferase metabolites into DNA and RNA.

Specifications

Synonyms
6, 7-dihydro-3H-purine-6-thione hydrate | M-2690 | MERCAPTOPURINE [WHO-DD] | HMS2233O12 | MERCAPTOPURINE HYDRATE [JAN] | Q27114691 | 6-Mercaptopurine (6-MP) Monohydrate | 7H-purine-6-thiol hydrate | MERCAPTOPURINE [ORANGE BOOK] | Mercaptopurine, British Ph
Specifications & Purity
≥98%
Biochemical and Physiological Mechanisms
6-Mercaptopurine Monohydrate is an anti-inflammatory agent that has antitumor activity.6-Mercaptopurine Monohydrate is an antimetabolite of hypoxanthine. It is also an antitumor agent and induces apoptosis.
Storage
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Purity
≥98%
Names and Identifiers
Pubchem Sid504760878
Pubchem Sid Urlhttps://pubchem.ncbi.nlm.nih.gov/substance/504760878
Canonical SmilesC1=NC2=C(N1)C(=S)N=CN2.O
IUPAC Name3,7-dihydropurine-6-thione;hydrate
InChIKeyWFFQYWAAEWLHJC-UHFFFAOYSA-N
INCHI1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2
Isomeric SMILES C1=NC2=C(N1)C(=S)N=CN2.O
WGK Germany 3
RTECS UP0400000
UN Number 2811
Packing Group I
Molecular Weight 170.19
Beilstein 4012091
Reaxy-Rn 30154736
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30154736&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassImidazopyrimidines
SubclassPurines and purine derivatives
Intermediate Tree Nodes Not available
Direct ParentPurinethiones
Alternative Parents Pyrimidinethiones  Imidazoles  Heteroaromatic compounds  Azacyclic compounds  Organosulfur compounds  Organopnictogen compounds  Organonitrogen compounds  Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents Purinethione - Pyrimidinethione - Pyrimidine - Heteroaromatic compound - Imidazole - Azole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as purinethiones. These are purines in which the purine moiety bears a thioketone.
External Descriptors hydrate
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ERG Tbio Transcriptional regulator ERG (5589 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GMNN Tbio Geminin (128009 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATXN2 Tbio Ataxin-2 (54410 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

3 results found

Lot NumberCertificate TypeDateItem
K1823095Certificate of AnalysisJun 10, 2026 M111820
G1810044Certificate of AnalysisFeb 05, 2026 M111820
G1918076Certificate of AnalysisMay 08, 2023 M111820
Chemical and Physical Properties
SolubilitySoluble in dilute solutions of alkali hydroxides, hot alcohol, and 1 N NaOH (50 mg/ml). Insoluble in water.
Refractive Index1.94
Melt Point(°C)313°C
Molecular Weight170.200 g/mol
XLogP3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass170.026 Da
Monoisotopic Mass170.026 Da
Topological Polar Surface Area86.200 Ų
Heavy Atom Count11
Formal Charge0
Complexity190.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count2
Citations of This Product
References
1. Mingyue Chang, Moru Zhang, Haihong Hu, Shucai Liang.  (2022)  Highly selective fluorescence detection of Pt4+ over Pd2+ and Pt2+ using a polyethyleneimine-based nanosensor prepared via facile three-component reaction.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:35696970] [10.1016/j.saa.2022.121466]
2. Kai-Yuan Huang, Hong-Xing He, Shao-Bin He, Xiang-Ping Zhang, Hua-Ping Peng, Zhen Lin, Hao-Hua Deng, Xing-Hua Xia, Wei Chen.  (2019)  Gold nanocluster-based fluorescence turn-off probe for sensing of doxorubicin by photoinduced electron transfer.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2019.126656]
3. Xin Jiang, Qinqin Sang, Ming Yang, Juan Du, Weie Wang, Libin Yang, Xiaoxia Han, Bing Zhao.  (2019)  Metal-free SERS substrate based on rGO–TiO2–Fe3O4 nanohybrid: contribution from interfacial charge transfer and magnetic controllability.  PHYSICAL CHEMISTRY CHEMICAL PHYSICS,  21  (24): (12850-12858).  [PMID:31179479] [10.1039/C9CP02160D]
4. Yao Chen, Zeng-Ping Chen, Qi Zuo, Cai-Xia Shi, Ru-Qin Yu.  (2015)  Surface-enhanced Raman spectroscopy based on conical holed enhancing substrates.  ANALYTICA CHIMICA ACTA,      [PMID:26320784] [10.1016/j.aca.2015.07.025]
5. Xiupei Yang, Ling Jiang, Baowen Zhang, Jie Hu, Xiaoyan Cui, Qian Zhang.  (2025)  Ratiometric fluorescent probe for continuous detection of copper ions and lipoic acid in spinach using gold-silver bimetallic nanoclusters grown in situ on Zn MOF.  TALANTA,      [PMID:40349659] [10.1016/j.talanta.2025.128304]
Solution Calculators
Reviews

Customer Reviews

Shall we send you a message when we have discounts available?

Remind me later

Thank you! Please check your email inbox to confirm.

Oops! Notifications are disabled.