4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

• ChemBase ID: 797181
• Molecular Formular: C9H12FN3O4
• Molecular Mass: 245.2076832
• Monoisotopic Mass: 245.0811841
• SMILES: Nc1ccn(c(=O)n1)[C@H]1[C@@H]([C@H]([C@@H](CO)O1)O)F
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]1O)F)n1ccc(nc1=O)N
• InChI: InChI=1S/C9H12FN3O4/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6-,7+,8-/m1/s1
• InChIKey: NVZFZMCNALTPBY-CCXZUQQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• Synonyms: 2'-Deoxy-2'-fluorocytidine

Database IDs

• CAS Number: 10212-20-1

CALCULATED PROPERTIES

• Acid pKa: 12.71969
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9064262
• LogD (pH = 7.4): -1.9064276
• Log P: -1.9064255
• Molar Refractivity: 52.8527 cm^3
• Polarizability: 20.647964 Å^3
• Polar Surface Area: 108.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%