1-[(3aS,4R,6S)-6-(iodomethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-5-chloro-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 165982
• Molecular Formular: C12H14ClIN2O5
• Molecular Mass: 428.60743
• Monoisotopic Mass: 427.96359724
• SMILES: [C@H]12C([C@H](O[C@H]1n1cc(c(=O)[nH]c1=O)Cl)CI)OC(O2)(C)C
• Canonical SMILES: IC[C@H]1O[C@H]([C@@H]2C1OC(O2)(C)C)n1cc(Cl)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H14ClIN2O5/c1-12(2)20-7-6(3-14)19-10(8(7)21-12)16-4-5(13)9(17)15-11(16)18/h4,6-8,10H,3H2,1-2H3,(H,15,17,18)/t6-,7?,8+,10-/m1/s1
• InChIKey: JBIGXEKNXBLQOR-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]-5-chloro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(3aS,4R,6S)-6-(iodomethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloro-3H-pyrimidine-2,4-dione
• Synonyms: 5-Chloro-5'-deoxy-5'-iodo-2',3'-O-(1-methylethylidene)uridine; 5'-Deoxy-5'-iodo-2',3'-O-isopropylidene-5-chlorouridine

Database IDs

• CAS Number: 94048-47-2
• PubChem SID: 162260115
• PubChem CID: 71315491

CALCULATED PROPERTIES

• Acid pKa: 7.717572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7598319
• LogD (pH = 7.4): 1.5941559
• Log P: 1.7624255
• Molar Refractivity: 81.0011 cm^3
• Polarizability: 32.28166 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 225-227°C

Safety Information

• Storage Condition: -20°C Freezer