5-(2H3)methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 178606
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: [nH]1c(=O)[nH]cc(c1=O)C
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₃)methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(^2H₃)methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(Methyl-d3)-2,4(1H,3H)-pyrimidinedione; NSC 14705-d3; NSC 1686634-d3; 4-Hydroxy-5-(methyl-d3)pyrimidin-2(1H)-one; 5-Methyluracil-d3; Thymine-d3

Database IDs

• CAS Number: 68941-98-0
• PubChem SID: 164234516
• PubChem CID: 57369822

CALCULATED PROPERTIES

• Acid pKa: 10.022873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.4597534
• LogD (pH = 7.4): -0.4607624
• Log P: -0.45974052
• Molar Refractivity: 30.3264 cm^3
• Polarizability: 11.478342 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Beige Solid
• Melting Point: >300°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T412152

A labelled nitrogenous base component in the nucleic acid of DNA.

REFERENCES

• 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)