PSB 36 - Moligand™, ≥99%(HPLC) , Antagonist of A 1 receptor;Antagonist of A 2A receptor;Antagonist of A 2B receptor;Antagonist of A 3 receptor, CAS No.524944-72-7, Antagonist of A 1 receptor;Antagonist of A 2A receptor;Antagonist of A 2B receptor;Antagonist of A 3 receptor

CAS: 524944-72-7 Cat. No.: P288227 Formula: C21H30N4O3 Molecular Weight: 386.49 PubChem CID: 11689583
AVAILABLE TO ORDER
GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. ≥99%(HPLC)
Synonyms
HMS3413C13 | BRD-A70407468-001-01-2 | GTPL3285 | MS-26391 | PSB 36 | SCHEMBL4397296 | Q27088473 | 1-Butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione | BDBM50550813 | HMS3268H03 | HY-103175 | 1-butyl-8-(3-noradamantyl)-3-(3-h
Storage
Store at 2-8°C,Desiccated
Shipped In
Wet ice
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Size
Germany (EU)
USA*
Price
Qty
10mg
P288227-10mg
Made to order · 8–12 wks
€493.66
50mg
P288227-50mg
Made to order · 8–12 wks
€2,013.07
Enter a quantity for the sizes you want to add.
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Why this grade

Moligand™, ≥99%(HPLC) Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at 2-8°C,Desiccated 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.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms
HMS3413C13 | BRD-A70407468-001-01-2 | GTPL3285 | MS-26391 | PSB 36 | SCHEMBL4397296 | Q27088473 | 1-Butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione | BDBM50550813 | HMS3268H03 | HY-103175 | 1-butyl-8-(3-noradamantyl)-3-(3-h
Specifications & Purity
Moligand™, ≥99%(HPLC)
Biochemical and Physiological Mechanisms
Potent and selective A1adenosine receptor antagonist. Displays binding affinities of 0.12, 187, 552, 6500 and 2300 nM for rA1, hA2B, rA2A, rA3and hA3receptors respectively. Demonstrates greater selectivity thanDPCPX.
Storage
Store at 2-8°C,Desiccated
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Moligand™
Action Type
ANTAGONIST
Mechanism of action
Antagonist of A 1 receptor;Antagonist of A 2A receptor;Antagonist of A 2B receptor;Antagonist of A 3 receptor
Purity
≥99%(HPLC)
Names and Identifiers
Canonical Smiles
CCCCN1C(=O)C2=C(N=C(N2)C34CC5CC(C3)CC4C5)N(C1=O)CCCO
IUPAC Name
1-butyl-3-(3-hydroxypropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
InChIKey
CIBIXJYFYPFMTN-UHFFFAOYSA-N
INCHI
1S/C21H30N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12H2,1H3,(H,22,23)
Isomeric SMILES
CCCCN1C(=O)C2=C(N=C(N2)C34CC5CC(C3)CC4C5)N(C1=O)CCCO
WGK Germany
3
PubChem CID
11689583
Molecular Weight
386.49

Documentation

📋 Safety Data Sheet (SDS)

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

<<<<<<< HEAD Download SDS → ======= Download SDS → >>>>>>> release248-p3

✅ 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 ParentXanthines
Alternative Parents 6-oxopurines  Alkaloids and derivatives  Pyrimidones  Vinylogous amides  Imidazoles  Heteroaromatic compounds  Ureas  Lactams  Azacyclic compounds  Alkanolamines  Primary alcohols  Organopnictogen compounds  Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Pyrimidine - Azole - Imidazole - Vinylogous amide - Heteroaromatic compound - Urea - Lactam - Alkanolamine - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
ADORA2A Tclin Adenosine receptor A2a (3 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
ADORA2B Tclin Adenosine receptor A2b (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
ADORA1 Tclin Adenosine receptor A1 (3 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
ADORA3 Tchem Adenosine receptor A3 (2 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
VDR Tclin Vitamin D receptor (26531 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADORA1 Tclin Adenosine A1 receptor (17603 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADORA2B Tclin Adenosine A2b receptor (7672 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADORA3 Tchem Adenosine A3 receptor (15931 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Hdac6 Histone deacetylase 6 (222 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GCN5 Histone acetyltransferase GCN5 (89 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mapt Microtubule-associated protein tau (6 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rorc Nuclear receptor ROR-gamma (89407 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:
Chemical and Physical Properties
SolubilitySolvent:DMSO, Max Conc. mg/mL: 38.65, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 38.65, Max Conc. mM: 100
Molecular Weight386.500 g/mol
XLogP34.000
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass386.232 Da
Monoisotopic Mass386.232 Da
Topological Polar Surface Area89.500 Ų
Heavy Atom Count28
Formal Charge0
Complexity642.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
Reviews

Customer Reviews

Frequently Asked Questions

What is the purity of this product, and how is it determined?
This product is supplied at ≥99% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.
How should this product be stored?
Store at 2–8 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.
What is Moligand??
Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.
How is this product shipped?
This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 524944-72-7, the molecular formula is C??H??N?O?, and the molecular weight is 386.49 g/mol. InChIKey CIBIXJYFYPFMTN-UHFFFAOYSA-N.
What documentation is provided?
Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

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