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65-71-4 molecular structure
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5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 3139
Molecular Formular: C5H6N2O2
Molecular Mass: 126.11334
Monoisotopic Mass: 126.04292744
SMILES and InChIs

SMILES:
Cc1c[nH]c(=O)[nH]c1=O
Canonical SMILES:
Cc1c[nH]c(=O)[nH]c1=O
InChI:
InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
InChIKey:
RWQNBRDOKXIBIV-UHFFFAOYSA-N

Cite this record

CBID:3139 http://www.chembase.cn/molecule-3139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
thymine
Synonyms
Thymine
5-METHYLURACIL
5-Methyl-2,4(1H,3H)-pyrimidinedione
NSC 14705-d3
NSC 1686634
4-Hydroxy-5-methylyrimidin-2(1H)-one
Thymine
5-Methyluracil
2,4-Dihydroxy-5-methylpyrimidine
2,4-二羟基-5-甲基嘧啶
5-甲基尿嘧啶
胸腺嘧啶
CAS Number
65-71-4
EC Number
200-616-1
MDL Number
MFCD00006026
Beilstein Number
607626
117880
Merck Index
149398
PubChem SID
46507372
160966583
24899920
24889209
24899929
24899883
PubChem CID
1135
CHEMBL
993
Chemspider ID
1103
MeSH Name
Thymine
Unique Ingredient Identifier
QR26YLT7LT
Wikipedia Title
Thymine

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 10.022873  H Acceptors
H Donor LogD (pH = 5.5) -0.4597534 
LogD (pH = 7.4) -0.4607624  Log P -0.45974052 
Molar Refractivity 30.3264 cm3 Polarizability 11.478342 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -0.99  LOG S -1.07 
Solubility (Water) 1.08e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
~320 °C (dec.)(lit.) expand Show data source
316 - 317°C expand Show data source
316-317°C expand Show data source
335-337°C (dec.) expand Show data source
Boiling Point
335°C (decomposes) expand Show data source
Density
1.23 g cm-3 (calculated) expand Show data source
Storage Condition
0°C expand Show data source
RTECS
XP2100000 expand Show data source
MSDS Link
Download expand Show data source
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German water hazard class
2 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
mouse ... Tymp(72962) expand Show data source
Purity
~99% expand Show data source
≥97.0% (UV) expand Show data source
≥99% expand Show data source
≥99% (HPLC) expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
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Suitability
plant cell culture tested expand Show data source
suitable for cell culture expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C5H6N2O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02103060 external link
Crystalline
Purity: ~99%
MP Biomedicals - 05202505 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB03462 external link
Drug information: experimental
Sigma Aldrich - T0376 external link
Packaging
5, 10, 25, 100 g in poly bottle
Application
Thymine is one of the four nucleobases, along with adenine, guanine and cytosine found in deoxyribonucleic acids (DNA). Thymine may be used to study chemical processes that affect DNA structure, such a radiation induced radical production leading to base cross-linking reactions and derivitizations. Thymine may be used to study the parameters of hydrogen bonding kinetics and energies with other nucleobases such as adenine. Thymine is used to develop sensitive heavy metal (mercury) detectors based on coordination chemistry and nanoparticle structures.
Toronto Research Chemicals - T412150 external link
Thymine is a nitrogenous base component in the nucleic acid of DNA.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Keum, Y., et al.: App. Microbiol. Biotechnol., 80, 863 (2008)
  • • Redzic, Z., et al.: Neurochem. Res., 34, 566 (2008)
  • • Lanevskij, K., et al.: J. Pharm. Sci., 98, 122 (2008)
  • • Rajendar, B., et al.: Bioorg. Med. Chem., 17, 351 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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