N-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}docosanamide

• ChemBase ID: 796775
• Molecular Formular: C31H55N3O6
• Molecular Mass: 565.7849
• Monoisotopic Mass: 565.4090865
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1nc(=O)n(cc1)C1OC(CO)C(O)C1O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn(c(=O)n1)C1OC(C(C1O)O)CO
• InChI: InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)
• InChIKey: SAMRUMKYXPVKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}docosanamide
• IUPAC Traditional name: enocitabine
• Synonyms: Enocitabine

Database IDs

• CAS Number: 55726-47-1

CALCULATED PROPERTIES

• Acid pKa: 12.459424
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 6.281265
• LogD (pH = 7.4): 6.281261
• Log P: 6.281265
• Molar Refractivity: 156.0345 cm^3
• Polarizability: 61.838917 Å^3
• Polar Surface Area: 131.69 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 96%