[3-(acetyloxy)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl](iodo)methyl acetate

• ChemBase ID: 104889
• Molecular Formular: C13H15IN2O7
• Molecular Mass: 438.17187
• Monoisotopic Mass: 437.99239883
• SMILES: CC(=O)OC(I)C1OC(CC1OC(=O)C)n1ccc(=O)[nH]c1=O
• Canonical SMILES: CC(=O)OC1CC(OC1C(OC(=O)C)I)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C13H15IN2O7/c1-6(17)21-8-5-10(16-4-3-9(19)15-13(16)20)23-11(8)12(14)22-7(2)18/h3-4,8,10-12H,5H2,1-2H3,(H,15,19,20)
• InChIKey: AJHVMHGESCYBHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(acetyloxy)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl](iodo)methyl acetate
• IUPAC Traditional name: [3-(acetyloxy)-5-(2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl](iodo)methyl acetate
• Synonyms: 3,5-DI-O-ACETYL-5-IODO-2-DEOXYURIDINE

Database IDs

• CAS Number: 1956-30-5
• EC Number: 217-799-9
• PubChem SID: 162091738
• PubChem CID: 102728

CALCULATED PROPERTIES

• Acid pKa: 9.455755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.68947923
• LogD (pH = 7.4): 0.6857673
• Log P: 0.68952674
• Molar Refractivity: 81.8628 cm^3
• Polarizability: 33.211517 Å^3
• Polar Surface Area: 111.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02157570

Crystalline