4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-1,2-dihydropyrimidin-2-one

• ChemBase ID: 67619
• Molecular Formular: C9H12FN3O4
• Molecular Mass: 245.2076832
• Monoisotopic Mass: 245.0811841
• SMILES: C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O1)n1c(=O)nc(N)c(c1)F
• Canonical SMILES: C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(F)c(nc1=O)N
• 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: 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 5'-deoxy-5-fluorocytidine
• Synonyms: 5'-Deoxy-5-fluorocytidine

Database IDs

• CAS Number: 66335-38-4
• PubChem SID: 162033354
• PubChem CID: 10037499

CALCULATED PROPERTIES

• Acid pKa: 12.587269
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5511644
• LogD (pH = 7.4): -1.5511672
• Log P: -1.5511644
• Molar Refractivity: 53.204 cm^3
• Polarizability: 20.655432 Å^3
• Polar Surface Area: 108.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%