capecitabine

• Catalog: OFC154361509
• CAS: 154361-50-9
• Category: Fluorinated APIs
• Synonyms: RO-9-1978; 5-Deoxy-5-fluoro-N4-[(pentyloxy)carbonyl]cytidine; 5-Deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine; Cpecitabine
• Purity: 98%

• IUPAC Name: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
• InChI: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
• InChI Key: GAGWJHPBXLXJQN-UORFTKCHSA-N
• Isomeric SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O

• Molecular Formula: C15H22FN3O6
• Molecular Weight: 359.35
• Melting Point: 110-121 °C
• Flash Point: 87 °C
• Appearance: White to beige powder
• Solubility: Soluble in water (10 mg/mL, clear)
• Storage: -20 °C Freezer

• XLogP3-AA: 0.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 359.14926359 g/mol
• Monoisotopic Mass: 359.14926359 g/mol
• Topological Polar Surface Area: 121Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 582