4-Amino-1H-pyrrolo[2,3-d]pyrimidin-2(3H)-one - ≥95% , CAS No.100047-45-8

CAS: 100047-45-8 Cat. No.: A1049316 Molecular Weight: 150.140

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CNC2=NC(=O)NC(=C21)N
• IUPAC Name: 4-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-one
• InChIKey: IJOIJRLXVJYPIF-UHFFFAOYSA-N
• INCHI: 1S/C6H6N4O/c7-4-3-1-2-8-5(3)10-6(11)9-4/h1-2H,(H4,7,8,9,10,11)
• Molecular Weight: 150.140

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 Aminopyrimidines and derivatives Pyrroles Heteroaromatic compounds Ureas Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Aminopyrimidine - Pyrimidone - Pyrimidine - Pyrrole - Heteroaromatic compound - Urea - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen 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

Chemical and Physical Properties

• Molecular Weight: 150.140 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 150.054 Da
• Monoisotopic Mass: 150.054 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 313.000
• 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