dATPαS - Moligand™ , Agonist of P2Y 1 receptor, CAS No.D609746, Agonist of P2Y 1 receptor

CAS: D609746 Cat. No.: D609746 PubChem CID: 196416

GRADE & PURITY Moligand™

Synonyms

GTPL1715 | (Sp-)2'- Deoxyadenosine- 5'- O- (.alpha.-thiotriphosphate) | Q27076992 | [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate | Deoxyadenosine 5'-(alpha-thio)triphosphate | [[(2R,3

Storage

Room temperature

Specifications

Synonyms

GTPL1715 | (Sp-)2'- Deoxyadenosine- 5'- O- (.alpha.-thiotriphosphate) | Q27076992 | [[(2R, 3S, 5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate | Deoxyadenosine 5'-(alpha-thio)triphosphate | [[(2R, 3

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of P2Y 1 receptor

Names and Identifiers

• Canonical Smiles: O[C@H]1C[C@@H](O[C@@H]1COP(=S)(OP(=O)(OP(=O)(O)O)O)O)n1cnc2c1ncnc2N
• IUPAC Name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
• InChIKey: CCPIKNHZOWQALM-DLQJRSQOSA-N
• INCHI: 1S/C10H16N5O11P3S/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(24-7)2-23-29(22,30)26-28(20,21)25-27(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,30)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+,29?/m0/s1
• Isomeric SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=S)(O)OP(=O)(O)OP(=O)(O)O)O
• PubChem CID: 196416

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Purine nucleosides
      • Subclass Purine 2'-deoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleosides
• Subclass: Purine 2'-deoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine 2'-deoxyribonucleosides
• Alternative Parents: 6-aminopurines Organic pyrophosphates Aminopyrimidines and derivatives Thiophosphoric acid esters Organic phosphoric acids and derivatives N-substituted imidazoles Imidolactams Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine 2'-deoxyribonucleoside - 6-aminopurine - Organic pyrophosphate - Imidazopyrimidine - Purine - Aminopyrimidine - N-substituted imidazole - Organic phosphoric acid derivative - Thiophosphoric acid ester - Imidolactam - Organic thiophosphoric acid or derivatives - Pyrimidine - Heteroaromatic compound - Azole - Imidazole - Tetrahydrofuran - Secondary alcohol - Organoheterocyclic compound - Azacycle - Oxacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Alcohol - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. These are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2.
• 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)

P2RY1 Tchem P2Y purinoceptor 1 (1 Activities)

Discover Target: P2RY1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 507.250 g/mol
• XLogP3: -2.700
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 8
• Exact Mass: 506.978 Da
• Monoisotopic Mass: 506.978 Da
• Topological Polar Surface Area: 274.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 774.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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