7-Deazahypoxanthine - ≥97% , CAS No.3680-71-5

CAS: 3680-71-5 Cat. No.: D124092 Molecular Weight: 135.12 EC Number: 640-613-6

GRADE & PURITY ≥97%

Synonyms

7-Deaza-6-hydroxy purine | PB29165 | STL555021 | 1,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-ONE | 7H-Pyrrolo[2,3-d]pyrimidine-4-ol | AC-3601 | PS-3938 | 1,7-DIHYDRO-PYRROLO[2,3-D]PYRIMIDIN-4-ONE | 1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one | 7-Deazahypoxanthi

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

It is used as pharmaceutical intermediate. Methylated 7-Deazahypoxanthines is used as regiochemical probes of xanthine oxidase

Specifications

Synonyms

7-Deaza-6-hydroxy purine | PB29165 | STL555021 | 1, 7-DIHYDRO-4H-PYRROLO[2, 3-D]PYRIMIDIN-4-ONE | 7H-Pyrrolo[2, 3-d]pyrimidine-4-ol | AC-3601 | PS-3938 | 1, 7-DIHYDRO-PYRROLO[2, 3-D]PYRIMIDIN-4-ONE | 1, 7-dihydropyrrolo[2, 3-d]pyrimidin-4-one | 7-Deazahypoxanthi

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CNC2=C1C(=O)NC=N2
• IUPAC Name: 3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
• InChIKey: FBMZEITWVNHWJW-UHFFFAOYSA-N
• INCHI: 1S/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)
• Isomeric SMILES: C1=CNC2=C1C(=O)NC=N2
• WGK Germany: 3
• RTECS: UY9440000
• Molecular Weight: 135.12
• Reaxy-Rn: 607861
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=607861&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyrimidines
      • Subclass Pyrrolo[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyrimidines
• Subclass: Pyrrolo[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[2,3-d]pyrimidines
• Alternative Parents: Pyrimidones Vinylogous amides Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Pyrimidone - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Pyrrole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.
• 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)

XDH Tclin Xanthine dehydrogenase (1038 Activities)

Discover Target: XDH

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light & heat sensitive,Hygroscopic
• Melt Point(°C): 345-350°C
• Molecular Weight: 135.120 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 135.043 Da
• Monoisotopic Mass: 135.043 Da
• Topological Polar Surface Area: 57.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 189.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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