5-(2H3)methyl-1,2,3,4-tetrahydro(6-2H)pyrimidine-2,4-dione

• ChemBase ID: 149845
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: c1c(c(=O)[nH]c(=O)[nH]1)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-tetrahydro(6-^2H)pyrimidine-2,4-dione
• IUPAC Traditional name: 5-(^2H₃)methyl-1,3-dihydro(6-^2H)pyrimidine-2,4-dione
• Synonyms: Thymine-methyl-d3-6-d; Thymine-d4 (methyl-d3,6-d1); 胸腺嘧啶-甲基-d3-6-d; 胸腺嘧啶-d4（甲基-d3，6-d1）

Database IDs

• CAS Number: 156054-85-2
• MDL Number: MFCD01075460
• PubChem SID: 162244007; 24872238
• PubChem CID: 16213347

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

• Melting Point: 325-327 °C(lit.)
• Mass Shift: M+4

Safety Information

• German water hazard class: 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 130.14 by atom % calculation
• Empirical Formula (Hill Notation): C5D4H2N2O2

DETAILS

Sigma Aldrich - 487066

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.