2',3'-ddATP - Moligand™ , Agonist of P2Y 1 receptor, CAS No.24027-80-3, Agonist of P2Y 1 receptor

CAS: 24027-80-3 Cat. No.: D607101 Molecular Weight: 541.13

GRADE & PURITY Moligand™

Synonyms

2'',3''-Dideoxyadenosine Triphosphate (Ddatp) | 2',3'-Dideoxy-ATP | [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate | [[(2S,5R)-5-(6-aminopurin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosph

Storage

Room temperature

Specifications

Synonyms

2'', 3''-Dideoxyadenosine Triphosphate (Ddatp) | 2', 3'-Dideoxy-ATP | [[(2S, 5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate | [[(2S, 5R)-5-(6-aminopurin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosph

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of P2Y 1 receptor

Names and Identifiers

• Canonical Smiles: Nc1ncnc2c1ncn2[C@H]1CC[C@H](O1)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
• IUPAC Name: [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
• InChIKey: OAKPWEUQDVLTCN-NKWVEPMBSA-N
• INCHI: 1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
• Isomeric SMILES: C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C(N=CN=C32)N
• Molecular Weight: 541.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Purine nucleotides
      • Subclass Purine deoxyribonucleotides
        • Level5 Purine deoxyribonucleoside triphosphates
          • Level6 Purine 2',3'-dideoxyribonucleoside triphosphates

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleotides
• Subclass: Purine deoxyribonucleotides
• Intermediate Tree Nodes: Purine deoxyribonucleoside triphosphates
• Direct Parent: Purine 2',3'-dideoxyribonucleoside triphosphates
• Alternative Parents: Purine 2',3'-dideoxyribonucleosides 6-aminopurines Monoalkyl phosphates Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Tetrahydrofurans Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine 2',3'-dideoxyribonucleoside triphosphate - Purine 2',3'-dideoxyribonucleoside - Purine nucleoside - 6-aminopurine - Imidazopyrimidine - Purine - Aminopyrimidine - Monoalkyl phosphate - N-substituted imidazole - Organic phosphoric acid derivative - Phosphoric acid ester - Pyrimidine - Alkyl phosphate - Imidolactam - Heteroaromatic compound - Imidazole - Azole - Tetrahydrofuran - Oxacycle - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Primary amine - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine 2',3'-dideoxyribonucleoside triphosphates. These are purine nucleotides with triphosphate group linked to the ribose moiety lacking a hydroxyl group at positions 2 and 3.
• 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)

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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

Associated Targets(non-human)

pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)

Discover Target: pol

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 475.180 g/mol
• XLogP3: -3.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 8
• Exact Mass: 475.006 Da
• Monoisotopic Mass: 475.006 Da
• Topological Polar Surface Area: 239.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 738.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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