Isocytosine - ≥99% , CAS No.108-53-2

CAS: 108-53-2 Cat. No.: I122417 Peso molecular: 111.1 Número EC: 203-592-0

GRADE & PURITY ≥99%

Synonyms

2-aminopyrimidin-4-ol | 4-Pyrimidinol, 1,2-dihydro-2-imino- (9CI) | 1,4-dihydro-2-amino-4-oxopyrimidine | 4(1H)-Pyrimidinone, 2,3-dihydro-2-imino- (9CI) | SB57721 | 4-Pyrimidinol, 2,3-dihydro-2-imino-, (Z)- (9CI) | InChI=1/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

Isocytosine (2-aminouracil) is an isomer of cytosine used in physical chemical studies involving metal complex binding, hydrogen-bonding, and tautomerism and proton transfer effects in nucleobases.

Specifications

Sinónimos

2-aminopyrimidin-4-ol | 4-Pyrimidinol, 1, 2-dihydro-2-imino- (9CI) | 1, 4-dihydro-2-amino-4-oxopyrimidine | 4(1H)-Pyrimidinone, 2, 3-dihydro-2-imino- (9CI) | SB57721 | 4-Pyrimidinol, 2, 3-dihydro-2-imino-, (Z)- (9CI) | InChI=1/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504754106
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754106
• Sonrisas canónicas: C1=CN=C(NC1=O)N
• IUPAC Name: 2-amino-1H-pyrimidin-6-one
• InChIKey: XQCZBXHVTFVIFE-UHFFFAOYSA-N
• INCHI: 1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)
• Isómeros SMILES: C1=CN=C(NC1=O)N
• WGK Alemania: 3
• Peso molecular: 111.1
• Reaxy-Rn: 2349
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2349&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxypyrimidines
• Alternative Parents: Hydropyrimidines Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydroxypyrimidine - Hydropyrimidine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: a small molecule

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

Objetivos asociados (no humanos)

folP Dihydropteroate synthase (129 Activities)

Discover Target: folP

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMF, DMSO, hot water, and AcOH.
• Sensibilidad: Air Sensitive
• Punto de fusión (°C): 266 °C
• Peso molecular: 111.100 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 111.043 Da
• Monoisotopic Mass: 111.043 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 170.000
• 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

Referencias

1. Yuwei Wu, Shumin Zhu, Yangtao Wu, Lingjun Bu, Shiqing Zhou, Naiyun Gao, Wenhai Chu.  (2026)  Amide heterocyclic disinfection byproducts with overlooked disinfectant capacity during chlorination.  WATER RESEARCH,      [PMID:41633113] [10.1016/j.watres.2026.125459]