4-Amino-6-hydroxy-2-mercaptopyrimidine Hydrate - ≥98% , CAS No.65802-56-4

CAS: 65802-56-4 Cat. No.: A151319 Molecular Weight: 143.16(as Anhydrous) Beilstein Registry Number: 24476 EC Number: 629-168-9

GRADE & PURITY ≥98%

Synonyms

4-Amino-6-hydroxy-2-mercaptopyrimidine monohydrate | 4-Amino-6-hydroxy-2-mercapto-pyrimidine monohydrate | 4amino-6-hydroxy-2-mercaptopyrimidine monohydrate | A835232 | AKOS000113505 | 6-amino-2-mercapto-3H-pyrimidin-4-one monohydrate | AC-1541 | 6-Amino-

Storage

Room temperature

Shipped In

Normal

Overview

4-Amino-6-hydroxy-2-mercaptopyrimidine is a novel, potent, and selective A3 adenosine receptor antagonists. It is also used as pharmaceutical intermediates.

Specifications

Synonyms

4-Amino-6-hydroxy-2-mercaptopyrimidine monohydrate | 4-Amino-6-hydroxy-2-mercapto-pyrimidine monohydrate | 4amino-6-hydroxy-2-mercaptopyrimidine monohydrate | A835232 | AKOS000113505 | 6-amino-2-mercapto-3H-pyrimidin-4-one monohydrate | AC-1541 | 6-Amino-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192160
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192160
• Canonical Smiles: C1=C(NC(=S)NC1=O)N.O
• IUPAC Name: 6-amino-2-sulfanylidene-1H-pyrimidin-4-one;hydrate
• InChIKey: BWYGMIYEADAIGW-UHFFFAOYSA-N
• INCHI: 1S/C4H5N3OS.H2O/c5-2-1-3(8)7-4(9)6-2;/h1H,(H4,5,6,7,8,9);1H2
• Isomeric SMILES: C1=C(NC(=S)NC1=O)N.O
• WGK Germany: 3
• RTECS: UW0495000
• Molecular Weight: 143.16(as Anhydrous)
• Beilstein: 24476
• Reaxy-Rn: 35228245
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35228245&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidones
• Alternative Parents: Pyrimidinethiones Aminopyrimidines and derivatives 2-Thiopyrimidines Hydropyrimidines Vinylogous amides Heteroaromatic compounds Thioureas Lactams Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring 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

• Solubility: Soluble in water and DMSO.
• Melt Point(°C): >300°C
• Molecular Weight: 161.190 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 161.026 Da
• Monoisotopic Mass: 161.026 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 198.000
• 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: 2

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