2MeSAMP - Moligand™ , Antagonist of P2Y 12 receptor;Antagonist of P2Y 13 receptor, CAS No.22140-20-1, Antagonist of P2Y 12 receptor;Antagonist of P2Y 13 receptor

CAS: 22140-20-1 Cat. No.: M607127 Molecular Weight: 393.32

GRADE & PURITY Moligand™

Synonyms

SCHEMBL2527383 | HY-125989 | J-014548 | {[(2R,3S,4R,5R)-5-[6-amino-2-(methylsulfanyl)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid | 2-Methylthioadenosine 5'-monophosphate triethylammonium salt | BDBM50367099 | PD050278 | 2-Methylthioad

Storage

Room temperature

Specifications

Synonyms

SCHEMBL2527383 | HY-125989 | J-014548 | {[(2R, 3S, 4R, 5R)-5-[6-amino-2-(methylsulfanyl)-9H-purin-9-yl]-3, 4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid | 2-Methylthioadenosine 5'-monophosphate triethylammonium salt | BDBM50367099 | PD050278 | 2-Methylthioad

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of P2Y 12 receptor;Antagonist of P2Y 13 receptor

Names and Identifiers

• Canonical Smiles: CSC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• InChIKey: XVTFTCNRRAQHEQ-KQYNXXCUSA-N
• INCHI: 1S/C11H16N5O7PS/c1-25-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(23-10)2-22-24(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
• Isomeric SMILES: CSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
• Alternate CAS: 70804-88-5
• MeSH Entry Terms: poly(2'-methylthioadenylic acid)
• Molecular Weight: 393.32
• Reaxy-Rn: 24733394
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24733394&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Purine nucleotides
      • Subclass Purine ribonucleotides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleotides
• Subclass: Purine ribonucleotides
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine ribonucleoside monophosphates
• Alternative Parents: Pentose phosphates Glycosylamines 6-aminopurines Monosaccharide phosphates Alkylarylthioethers Aminopyrimidines and derivatives Monoalkyl phosphates N-substituted imidazoles Imidolactams Tetrahydrofurans Heteroaromatic compounds Secondary alcohols 1,2-diols Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine ribonucleoside monophosphate - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Monosaccharide phosphate - Pentose monosaccharide - Imidazopyrimidine - Purine - Aryl thioether - Aminopyrimidine - Alkylarylthioether - Monoalkyl phosphate - Monosaccharide - N-substituted imidazole - Organic phosphoric acid derivative - Phosphoric acid ester - Imidolactam - Alkyl phosphate - Pyrimidine - Tetrahydrofuran - Azole - Imidazole - Heteroaromatic compound - Secondary alcohol - 1,2-diol - Sulfenyl compound - Thioether - Organoheterocyclic compound - Azacycle - Oxacycle - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
• 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

Associated Targets(Human)

P2RY12 Tclin P2Y purinoceptor 12 (1 Activities)

Discover Target: P2RY12

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

P2RY13 Tchem P2Y purinoceptor 13 (1 Activities)

Discover Target: P2RY13

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

Chemical and Physical Properties

• Molecular Weight: 393.320 g/mol
• XLogP3: -2.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 5
• Exact Mass: 393.051 Da
• Monoisotopic Mass: 393.051 Da
• Topological Polar Surface Area: 211.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 529.000
• 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