Decoyinine - ≥99% , CAS No.2004-04-8

CAS: 2004-04-8 Cat. No.: D302707 Molecular Weight: 279.25 EC Number: 687-357-1

GRADE & PURITY ≥99%

Synonyms

(2R,3R,4S)-2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylene-tetrahydrofuran-3,4-diol | AS-56364 | CCG-208190 | NCGC00163442-02 | DTXSID50173859 | Adenine, 9-(tetrahydro-3,4-dihydroxy-2-(hydroxymethyl)-5-methylene-2-furyl)- | U-7984 | NCGC00163442-03 |

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(2R, 3R, 4S)-2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylene-tetrahydrofuran-3, 4-diol | AS-56364 | CCG-208190 | NCGC00163442-02 | DTXSID50173859 | Adenine, 9-(tetrahydro-3, 4-dihydroxy-2-(hydroxymethyl)-5-methylene-2-furyl)- | U-7984 | NCGC00163442-03 |

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Nucleoside analog. Selective, reversible non-competitive GMP synthetase inhibitor. Reduces intracellular GDP and GTP levels. Induces sporulation. Shows antitumor effects.

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C=C1C(C(C(O1)(CO)N2C=NC3=C(N=CN=C32)N)O)O
• IUPAC Name: (2R,3R,4S)-2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylideneoxolane-3,4-diol
• InChIKey: UZSSGAOAYPICBZ-SOCHQFKDSA-N
• INCHI: 1S/C11H13N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-4,7-8,17-19H,1-2H2,(H2,12,13,14)/t7-,8-,11-/m1/s1
• Isomeric SMILES: C=C1[C@H]([C@H]([C@](O1)(CO)N2C=NC3=C(N=CN=C32)N)O)O
• Molecular Weight: 279.25
• Reaxy-Rn: 317574
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=317574&ln=

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: 6-aminopurines
• Alternative Parents: Aminopyrimidines and derivatives N-substituted imidazoles Monosaccharides Imidolactams Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-aminopurine - Aminopyrimidine - Monosaccharide - N-substituted imidazole - Imidolactam - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Tetrahydrofuran - Secondary alcohol - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Primary alcohol - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. 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

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

GMPS Tbio GMP synthase [glutamine-hydrolyzing] (15 Activities)

Discover Target: GMPS

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 279.250 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 279.097 Da
• Monoisotopic Mass: 279.097 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 410.000
• 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