4-Amino-6-mercaptopyrazolo[3,4-d]pyrimidine - ≥95% , CAS No.23771-52-0

CAS: 23771-52-0 Cat. No.: A1070562 Molecular Weight: 167.19 EC Number: 245-872-5 PubChem CID: 135408756

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=NNC2=NC(=S)NC(=C21)N
• IUPAC Name: 4-amino-1,5-dihydropyrazolo[3,4-d]pyrimidine-6-thione
• InChIKey: YJMNLDSYAAJOPX-UHFFFAOYSA-N
• INCHI: 1S/C5H5N5S/c6-3-2-1-7-10-4(2)9-5(11)8-3/h1H,(H4,6,7,8,9,10,11)
• Isomeric SMILES: C1=NNC2=NC(=S)NC(=C21)N
• PubChem CID: 135408756
• Molecular Weight: 167.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrazolopyrimidines
      • Subclass Pyrazolo[3,4-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolopyrimidines
• Subclass: Pyrazolo[3,4-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[3,4-d]pyrimidines
• Alternative Parents: Pyrimidinethiones Aminopyrimidines and derivatives Imidolactams Pyrazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organosulfur compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[3,4-d]pyrimidine - Aminopyrimidine - Pyrimidinethione - Pyrimidine - Imidolactam - Azole - Pyrazole - Heteroaromatic compound - Azacycle - Organopnictogen compound - Organic nitrogen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolo[3,4-d]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to but and not sharing a nitrogen atom with a pyrimidine 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

Chemical and Physical Properties

• Molecular Weight: 167.190 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 167.027 Da
• Monoisotopic Mass: 167.027 Da
• Topological Polar Surface Area: 107.000 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