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

• ChemBase ID: 102539
• Molecular Formular: C9H11IN2O6
• Molecular Mass: 370.09791
• Monoisotopic Mass: 369.96618408
• SMILES: OCC1OC(C(O)C1O)n1cc(I)c(=O)[nH]c1=O
• Canonical SMILES: OCC1OC(C(C1O)O)n1cc(I)c(=O)[nH]c1=O
• InChI: InChI=1S/C9H11IN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)
• InChIKey: RKSLVDIXBGWPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrimidine-2,4-dione
• Synonyms: 2,4-Dihydroxy-5-iodo-1-β-D-ribofuranosylpyrimidine; 5-IODOURIDINE

Database IDs

• CAS Number: 1024-99-3
• EC Number: 213-833-1
• PubChem SID: 162088118
• PubChem CID: 256025

CALCULATED PROPERTIES

• Acid pKa: 8.051656
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.4307604
• LogD (pH = 7.4): -1.5158877
• Log P: -1.4295567
• Molar Refractivity: 65.9146 cm^3
• Polarizability: 26.283192 Å^3
• Polar Surface Area: 119.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02102070

Crystalline