4,6-Diamino-2-mercaptopyrimidine - ≥95% , CAS No.1004-39-3

CAS: 1004-39-3 Cat. No.: D155134 Molecular Weight: 142.18 Beilstein Registry Number: 24476 EC Number: 213-721-2

GRADE & PURITY ≥95%

Synonyms

4,6-Diamino-2-mercaptopyrimidine | 6-Amino-2-thiocytosine, 4,6-Diamino-2-pyrimidinethiol | 0VP6I0FY3O | 4,6-Diaminopyrimidine-2(1H)-thione hydrate | NCGC00186390-02 | W-108961 | 4,6-Diaminopyrimidine-2-thione | STK719927 | 4,6-Diamino-2(1H)-pyrimidinethio

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4, 6-Diamino-2-mercaptopyrimidine | 6-Amino-2-thiocytosine, 4, 6-Diamino-2-pyrimidinethiol | 0VP6I0FY3O | 4, 6-Diaminopyrimidine-2(1H)-thione hydrate | NCGC00186390-02 | W-108961 | 4, 6-Diaminopyrimidine-2-thione | STK719927 | 4, 6-Diamino-2(1H)-pyrimidinethio

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488191739
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191739
• Canonical Smiles: C1=C(NC(=S)N=C1N)N
• IUPAC Name: 4,6-diamino-1H-pyrimidine-2-thione
• InChIKey: QCAWOHUJKPKOMD-UHFFFAOYSA-N
• INCHI: 1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)
• Isomeric SMILES: C1=C(NC(=S)N=C1N)N
• RTECS: MB7660000
• Molecular Weight: 142.18
• Beilstein: 24476
• Reaxy-Rn: 124937
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=124937&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: Pyrimidinethiones
• Alternative Parents: Aminopyrimidines and derivatives 2-Thiopyrimidines Imidolactams Hydropyrimidines Heteroaromatic compounds Azacyclic compounds Primary amines Organosulfur compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - 2-thiopyrimidine - Pyrimidinethione - Thiopyrimidine - Hydropyrimidine - Imidolactam - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinethiones. These are compounds containing a pyrimidine ring that bears a thioketone. 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

Associated Targets(Human)

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): >280 °C
• Molecular Weight: 142.190 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 142.031 Da
• Monoisotopic Mass: 142.031 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 205.000
• 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

References

1. Jinglin Shen, Jing Fu, Junxiao Liu, Qi Liu, Jin Feng, Yongjie Zhang, Wei Qi.  (2022)  Luminescence Enhancement of a Gold Nanocluster Hydrogel Facilitated by Water for Erasable Water Writing and Visual Solvent Differentiation.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.2c03488]

2. Fengjie Zhou, Jing Fu, Mengqi Yang, Jinglin Shen, Wei Qi.  (2024)  Fabrication of Color-Tunable Gold Nanoclusters and Their Application for Information Encryption.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.4c05034]

3. Jinglin Shen, Fengjie Zhou, You Yu, Ensheng Zhang, Wei Qi, Yongjie Zhang.  (2024)  Gold Nanoclusters Whose Photoluminescent Properties are Dynamically Tunable by Modulating the Assembly Pathway Complexity.  CHEMISTRY-A EUROPEAN JOURNAL,      [PMID:38972837] [10.1002/chem.202401909]

4. Bingyan Han, Yajun Chen, Qingdong Liu, Yuncong Gao, Jiao Wang, Haiyan Liu, Gaohong He.  (2024)  H2O rapidly constructs hydrogen bond networks to reinforce AIE of copper clusters: Fluorescence discoloration and enhanced behavior for alcohol content detection and latent fingerprints recognition.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.128211]

5. Minglu Shao, Zhanqi Fang, Mengjie Cheng, Lipei Fu, Kaili Liao, Ailian Chang.  (2024)  Research on the corrosion inhibition performance and mechanism of pyrimidine quaternary ammonium salt.  ANTI-CORROSION METHODS AND MATERIALS,  71  (6): (663-675).  [PMID:] [10.1108/ACMM-04-2024-3006]

6. Leying Zha, Lei Ning, Zeyuan Sun, Lixin Song, Pingfan Du, Jie Xiong.  (2023)  A Multifunctional Hydrogen Bond Bridge Interface to Achieving Efficient and Stable Perovskite Solar Cells.  Advanced Optical Materials,      [PMID:] [10.1002/adom.202302163]