1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 102148
• Molecular Formular: C9H11IN2O5
• Molecular Mass: 354.09851
• Monoisotopic Mass: 353.97126946
• SMILES: OCC1OC(CC1O)n1cc(I)c(=O)[nH]c1=O
• Canonical SMILES: OCC1OC(CC1O)n1cc(I)c(=O)[nH]c1=O
• InChI: InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)
• InChIKey: XQFRJNBWHJMXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: idoxuridine
• Synonyms: IDU; Idoxuridine; 5-IODO-2'-DEOXYURIDINE

Database IDs

• CAS Number: 54-42-2
• EC Number: 200-207-8
• PubChem SID: 162089930
• PubChem CID: 3687

CALCULATED PROPERTIES

• Acid pKa: 8.056083
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5301102
• LogD (pH = 7.4): -0.6144564
• Log P: -0.5289186
• Molar Refractivity: 64.4039 cm^3
• Polarizability: 25.542524 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-197°C

Safety Information

• Storage Condition: 0°C, Protect from light
• RTECS: YU7700000

Product Information

• Purity: ~99%

DETAILS

MP Biomedicals - 02100357

Crystalline
Purity: ~99%