1-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 53273
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: [nH]1c(=O)n(cc(c1=O)C)C1OC(CC1)CO
• Canonical SMILES: Cc1cn(C2CCC(O2)CO)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)
• InChIKey: XKKCQTLDIPIRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: thymidine, 3'-deoxy-
• Synonyms: 1-(5-(Hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione; 3'-Deoxythymidine; 2',3'-DIDEOXYTHYMIDINE

Database IDs

• CAS Number: 3416-05-5
• MDL Number: MFCD17011820
• PubChem SID: 162058036
• PubChem CID: 5280

CALCULATED PROPERTIES

• Acid pKa: 9.960478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4104157
• LogD (pH = 7.4): -0.41158038
• Log P: -0.41040084
• Molar Refractivity: 54.6181 cm^3
• Polarizability: 21.309355 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-156°C

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02190125

Crystalline