(2R,3R,4S,5R)-2-(5-fluoro-2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-5-methyloxolane-3,4-diol

• ChemBase ID: 289438
• Molecular Formular: C9H12FN3O4
• Molecular Mass: 245.2076832
• Monoisotopic Mass: 245.0811841
• SMILES: C[C@@H]1[C@H]([C@H]([C@H](n2cc(c(=N)nc2O)F)O1)O)O
• Canonical SMILES: C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(F)c(=N)nc1O
• InChI: InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1
• InChIKey: YSNABXSEHNLERR-ZIYNGMLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-2-(5-fluoro-2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-5-methyloxolane-3,4-diol
• IUPAC Traditional name: 5'-deoxy-5-fluorocytidine
• Synonyms: 5'-Deoxy-5-fluorocytidine

Database IDs

• CAS Number: 66335-38-4
• MDL Number: MFCD00077348
• PubChem SID: 180674969
• PubChem CID: 10037499

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.8746287
• LogD (pH = 7.4): -2.4697332
• Log P: -0.57302696
• Molar Refractivity: 64.6165 cm^3
• Polarizability: 20.617212 Å^3
• Polar Surface Area: 109.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 5.498607

PROPERTIES

Product Information

• Purity: 95+%