4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 105848
• Molecular Formular: C10H14N2O5
• Molecular Mass: 242.22856
• Monoisotopic Mass: 242.09027156
• SMILES: Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O
• Canonical SMILES: OCC1OC(CC1O)n1cc(C)c(nc1=O)O
• InChI: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)
• InChIKey: IQFYYKKMVGJFEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
• Synonyms: Thymine-2-deoxyriboside; Deoxythymidine; DT; DTHYD; THYMIDINE

Database IDs

• CAS Number: 50-89-5
• EC Number: 200-070-4
• PubChem SID: 162092674
• PubChem CID: 1134

CALCULATED PROPERTIES

• Acid pKa: 7.7729745
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.7573309
• LogD (pH = 7.4): -1.0661693
• Log P: -0.75155276
• Molar Refractivity: 55.7337 cm^3
• Polarizability: 21.961878 Å^3
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 °C
• Boiling Point: 125 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: XP2071000

Product Information

• Purity: 99-100%

DETAILS

MP Biomedicals - 02194754

Cell Culture Reagent
Crystalline
Purity: 99-100%