1-[(3aS,4R,6R)-2,2,6-trimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-5-fluoro-1,2,3,4-tetrahydro(2-13C,1,3-15N2)pyrimidine-2,4-dione

• ChemBase ID: 165991
• Molecular Formular: C12H15FN2O5
• Molecular Mass: 289.23577583
• Monoisotopic Mass: 289.09392443
• SMILES: [C@H]12C([C@H](O[C@H]1[15n]1cc(c(=O)[15nH][13c]1=O)F)C)OC(O2)(C)C
• Canonical SMILES: C[C@H]1O[C@H]([C@@H]2C1OC(O2)(C)C)[15n]1cc(F)c(=O)[15nH][13c]1=O
• InChI: InChI=1S/C12H15FN2O5/c1-5-7-8(20-12(2,3)19-7)10(18-5)15-4-6(13)9(16)14-11(15)17/h4-5,7-8,10H,1-3H3,(H,14,16,17)/t5-,7?,8+,10-/m1/s1/i11+1,14+1,15+1
• InChIKey: OQHBEPUPFFEDIQ-WIYPSRORSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,4R,6R)-2,2,6-trimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-5-fluoro-1,2,3,4-tetrahydro(2-^1^3C,1,3-^1^5N₂)pyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(3aS,4R,6R)-2,2,6-trimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro(2-^1^3C,1,3-^1^5N₂)-3H-pyrimidine-2,4-dione
• Synonyms: 5'-Deoxy-2',3'-O-isopropylidene-5-fluorouridine-13C,15N2

Database IDs

• PubChem SID: 162260124
• PubChem CID: 71315499

CALCULATED PROPERTIES

• Acid pKa: 7.6742043
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5306703
• LogD (pH = 7.4): 0.35094303
• Log P: 0.53353536
• Molar Refractivity: 63.4318 cm^3
• Polarizability: 24.917328 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: White Solid