1-[(3aS,4R,6S)-6-(iodomethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-4-amino-5-fluoro-1,2-dihydropyrimidin-2-one

• ChemBase ID: 165983
• Molecular Formular: C12H15FIN3O4
• Molecular Mass: 411.1680732
• Monoisotopic Mass: 411.0091322
• SMILES: [C@H]12C([C@H](O[C@H]1n1cc(c(nc1=O)N)F)CI)OC(O2)(C)C
• Canonical SMILES: IC[C@H]1O[C@H]([C@@H]2C1OC(O2)(C)C)n1cc(F)c(nc1=O)N
• InChI: InChI=1S/C12H15FIN3O4/c1-12(2)20-7-6(3-14)19-10(8(7)21-12)17-4-5(13)9(15)16-11(17)18/h4,6-8,10H,3H2,1-2H3,(H2,15,16,18)/t6-,7?,8+,10-/m1/s1
• InChIKey: ODAZHQCJQUGKRZ-LCFZEIEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,4R,6S)-6-(iodomethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-4-amino-5-fluoro-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-[(3aS,4R,6S)-6-(iodomethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-5-fluoropyrimidin-2-one
• Synonyms: 5'-Deoxy-5-fluoro-5'-iodo-2',3'-O-(1-methylethylidene)cytidine; 5'-Deoxy-5'-iodo-2',3'-O-isopropylidene-5-fluorocytidine

Database IDs

• CAS Number: 61787-05-1
• PubChem SID: 162260116
• PubChem CID: 71315492

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9188076
• LogD (pH = 7.4): 0.9188076
• Log P: 0.9188076
• Molar Refractivity: 78.3919 cm^3
• Polarizability: 30.796537 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid