PSB 1115 - Moligand™, ≥95% , Antagonist of A 1 receptor;Antagonist of A 2A receptor;Antagonist of A 2B receptor;Antagonist of A 3 receptor, CAS No.152529-79-8, Antagonist of A 1 receptor;Antagonist of A 2A receptor;Antagonist of A 2B receptor;Antagonist of A 3 receptor

CAS: 152529-79-8 Cat. No.: P288663 Molecular Weight: 350.35 PubChem CID: 5311479

COA

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PSB 1115 - Moligand™, ≥95% CAS No(152529-79-8) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY Moligand™ ? ≥95%

Synonyms

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

🧪

Why this grade

Moligand™, ≥95% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Store at -20°C Ships Ice chest + Ice pads 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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms

Specifications & Purity

Moligand™, ≥95%

Biochemical and Physiological Mechanisms

Highly selective, water-soluble, human A2Badenosine receptor antagonist. Kivalues are 53.4, > 10000 and > 10000 nM at human A2B, A1and A3receptors respectively. Also selective versus rat A1and A2Areceptors (Kivalues are 2200 and 24000 nM respectively). Pr

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

≥95%

Names and Identifiers

Canonical Smiles	CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)O
IUPAC Name	4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid
InChIKey	UYDRRQPGDSIMNU-UHFFFAOYSA-N
INCHI	1S/C14H14N4O5S/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23)
Isomeric SMILES	CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)O
PubChem CID	5311479
Molecular Weight	350.35

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

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Imidazopyrimidines
    - Subclass Purines and purine derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Imidazopyrimidines
Subclass	Purines and purine derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Xanthines
Alternative Parents	Phenylimidazoles 6-oxopurines Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Alkaloids and derivatives Benzenesulfonyl compounds Pyrimidones Vinylogous amides Sulfonyls Organosulfonic acids Heteroaromatic compounds Ureas Lactams Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organonitrogen compounds Organooxygen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	2-phenylimidazole - Xanthine - 6-oxopurine - Purinone - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Alkaloid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Vinylogous amide - Lactam - Urea - Azacycle - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This 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
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

ADORA2A Tclin Adenosine receptor A2a (1 Activities)

Discover Target: ADORA2A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ADORA2B Tclin Adenosine receptor A2b (6 Activities)

Discover Target: ADORA2B

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ADORA1 Tclin Adenosine receptor A1 (2 Activities)

Discover Target: ADORA1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ADORA3 Tchem Adenosine receptor A3 (1 Activities)

Discover Target: ADORA3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

Discover Target: ADORA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

Discover Target: ADORA2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADORA2B Tclin Adenosine A2b receptor (7672 Activities)

Discover Target: ADORA2B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

Discover Target: ADORA3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLA Tclin Alpha-galactosidase A (5444 Activities)

Discover Target: GLA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cruzipain (33337 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Impa1 Inositol monophosphatase 1 (16203 Activities)

Discover Target: Impa1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Adora2b Adenosine A2 receptor (1828 Activities)

Discover Target: Adora2b

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay 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.

9 results found

Lot Number	Certificate Type	Date	Item
B2427032	Certificate of Analysis	Jan 20, 2024	P288663
B2427033	Certificate of Analysis	Jan 20, 2024	P288663
B2427034	Certificate of Analysis	Jan 20, 2024	P288663
B2427035	Certificate of Analysis	Jan 20, 2024	P288663
B2427036	Certificate of Analysis	Jan 20, 2024	P288663
B2427037	Certificate of Analysis	Jan 20, 2024	P288663
B2427038	Certificate of Analysis	Jan 20, 2024	P288663
B2427039	Certificate of Analysis	Jan 20, 2024	P288663
C2626067	Certificate of Analysis	Jan 20, 2024	P288663

Chemical and Physical Properties

Solubility	Solvent:DMSO, Max Conc. mg/mL: 38.84, Max Conc. mM: 100; Solvent:water, Max Conc. mg/mL: 7.77, Max Conc. mM: 20 with gentle warming
Molecular Weight	350.350 g/mol
XLogP3	0.700
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	350.068 Da
Monoisotopic Mass	350.068 Da
Topological Polar Surface Area	141.000 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	611.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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