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

• ChemBase ID: 165989
• Molecular Formular: C12H16FN3O4
• Molecular Mass: 288.25101583
• Monoisotopic Mass: 288.10990885
• SMILES: [C@H]12C([C@H](O[C@H]1[15n]1cc(c([15n][13c]1=O)N)F)C)OC(O2)(C)C
• Canonical SMILES: C[C@H]1O[C@H]([C@@H]2C1OC(O2)(C)C)[15n]1cc(F)c([15n][13c]1=O)N
• InChI: InChI=1S/C12H16FN3O4/c1-5-7-8(20-12(2,3)19-7)10(18-5)16-4-6(13)9(14)15-11(16)17/h4-5,7-8,10H,1-3H3,(H2,14,15,17)/t5-,7?,8+,10-/m1/s1/i11+1,15+1,16+1
• InChIKey: XXYNQHIPVNHJFE-BRXGFXNXSA-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]-4-amino-5-fluoro-1,2-dihydro(2-^1^3C,1,3-^1^5N₂)pyrimidin-2-one
• IUPAC Traditional name: 1-[(3aS,4R,6R)-2,2,6-trimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-5-fluoro(2-^1^3C,1,3-^1^5N₂)pyrimidin-2-one
• Synonyms: 5'-Deoxy-2',3'-O-isopropylidene-5-fluorocytidine-13C,15N2

Database IDs

• PubChem SID: 162260122
• PubChem CID: 71315497

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.15126021
• LogD (pH = 7.4): 0.15126021
• Log P: 0.15126021
• Molar Refractivity: 65.411 cm^3
• Polarizability: 25.506794 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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