MRS2500 - Moligand™ , Antagonist of P2Y 1 receptor, CAS No.779323-43-2, Antagonist of P2Y 1 receptor

CAS: 779323-43-2 Cat. No.: M612049 PubChem CID: 44448831

GRADE & PURITY Moligand™

Synonyms

Bicyclo(3.1.0)hexane-1-methanol, 4-(2-iodo-6-(methylamino)-9H-purin-9-yl)-2-(phosphonooxy)-, dihydrogen phosphate (ester), (1R,2S,4S,5S)- | [(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosph

Storage

Room temperature

Specifications

동의어

Bicyclo(3.1.0)hexane-1-methanol, 4-(2-iodo-6-(methylamino)-9H-purin-9-yl)-2-(phosphonooxy)-, dihydrogen phosphate (ester), (1R,2S,4S,5S)- | [(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosph

사양 및 순도

Moligand™

보관 조건

Room temperature

등급

Moligand™

작업 유형

ANTAGONIST

작동 메커니즘

Antagonist of P2Y 1 receptor

이름과 식별자

• 정식 스마일: CNc1nc(I)nc2c1ncn2[C@H]1C[C@@H]([C@]2([C@@H]1C2)COP(=O)(O)O)OP(=O)(O)O
• IUPAC Name: [(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
• InChIKey: NMVWLEUONAKGCD-SMWKGLLFSA-N
• INCHI: 1S/C13H18IN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6-,7+,8+,13+/m1/s1
• 이성체 SMILES: CNC1=C2C(=NC(=N1)I)N(C=N2)[C@H]3C[C@@H]([C@]4([C@@H]3C4)COP(=O)(O)O)OP(=O)(O)O
• PubChem CID: 44448831

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 6-aminopurines
          • Level6 6-alkylaminopurines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: 6-aminopurines
• Direct Parent: 6-alkylaminopurines
• Alternative Parents: Secondary alkylarylamines Monoalkyl phosphates Aminopyrimidines and derivatives 2-halopyrimidines N-substituted imidazoles Imidolactams Aryl iodides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-alkylaminopurine - Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Monoalkyl phosphate - Secondary aliphatic/aromatic amine - Aryl halide - Aryl iodide - N-substituted imidazole - Organic phosphoric acid derivative - Phosphoric acid ester - Imidolactam - Alkyl phosphate - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Azacycle - Secondary amine - Organonitrogen compound - Organoiodide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• External Descriptors: Not available

Data sources

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

관련 대상(인간)

P2RY1 Tchem P2Y purinoceptor 1 (4 Activities)

Discover Target: P2RY1

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

P2RY1 Tchem Purinergic receptor P2Y1 (1327 Activities)

Discover Target: P2RY1

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 561.160 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 560.968 Da
• Monoisotopic Mass: 560.968 Da
• Topological Polar Surface Area: 189.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 740.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

자주 묻는 질문

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 should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 779323-43-2. InChIKey NMVWLEUONAKGCD-SMWKGLLFSA-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.