Dihydrothymine - 10mM in DMSO , CAS No.696-04-8

CAS: 696-04-8 Cat. No.: D425573 Molecular Weight: 128.13 EC Number: 211-787-7

GRADE & PURITY 10mM in DMSO

Synonyms

STL007737 | NSC 44131 | 2,3H)-Pyrimidinedione, dihydro-5-methyl- | Z51MHT1W75 | Z55928832 | GEO-01093 | 2-Butenoic acid, 4-((aminocarbonyl)amino)-4-oxo-, (Z)- | 2-Butenoic acid, phenylmethyl ester, (2E)- | EBCE7D46-D152-4594-B8D9-5AED7AA2C71A | Thymine, 5

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

5,6-Dihydro-5-methyluracil (Dihydrothymine), an intermediate breakdown product of thymine, comes from animal or plants. 5,6-Dihydro-5-methyluracil (Dihydrothymine) can be toxic when present at abnormally high levels. 

Specifications

Synonyms

STL007737 | NSC 44131 | 2, 3H)-Pyrimidinedione, dihydro-5-methyl- | Z51MHT1W75 | Z55928832 | GEO-01093 | 2-Butenoic acid, 4-((aminocarbonyl)amino)-4-oxo-, (Z)- | 2-Butenoic acid, phenylmethyl ester, (2E)- | EBCE7D46-D152-4594-B8D9-5AED7AA2C71A | Thymine, 5

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC1CNC(=O)NC1=O
• IUPAC Name: 5-methyl-1,3-diazinane-2,4-dione
• InChIKey: NBAKTGXDIBVZOO-UHFFFAOYSA-N
• INCHI: 1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
• Isomeric SMILES: CC1CNC(=O)NC1=O
• Molecular Weight: 128.13
• Reaxy-Rn: 81983
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=81983&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: Hydropyrimidines
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 5,6-dihydropyrimidine - Hydropyrimidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydropyrimidines. These are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.).
• External Descriptors: a base derivative - a pyrimidine-related compound

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

• Melt Point(°C): 263-265℃
• Molecular Weight: 128.130 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 128.059 Da
• Monoisotopic Mass: 128.059 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 155.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1