1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 11936
• Molecular Formular: C9H11FN2O5
• Molecular Mass: 246.1924432
• Monoisotopic Mass: 246.06519968
• SMILES: C1(C([C@H](O[C@@H]1C)n1c(=O)[nH]c(=O)c(c1)F)O)O
• Canonical SMILES: C[C@H]1O[C@@H](C(C1O)O)n1cc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5?,6?,8-/m1/s1
• InChIKey: ZWAOHEXOSAUJHY-MMRIIKACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-3H-pyrimidine-2,4-dione
• Synonyms: 5-Fluoro-5'-deoxyuridine

Database IDs

• CAS Number: 3094-09-5
• MDL Number: MFCD00866530
• PubChem SID: 160975243
• PubChem CID: 56684107

CALCULATED PROPERTIES

• Acid pKa: 7.6742187
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1717542
• LogD (pH = 7.4): -1.3514775
• Log P: -1.1688893
• Molar Refractivity: 51.2248 cm^3
• Polarizability: 20.08188 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-191°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%