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

• ChemBase ID: 797153
• Molecular Formular: C9H11IN2O6
• Molecular Mass: 370.09791
• Monoisotopic Mass: 369.96618408
• SMILES: C([C@H]1[C@@H]([C@@H]([C@H](O1)n1cc(c(=O)[nH]c1=O)I)O)O)O
• Canonical SMILES: OC[C@@H]1O[C@@H]([C@H]([C@H]1O)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)/t4-,5-,6-,8-/m0/s1
• InChIKey: RKSLVDIXBGWPIS-TYQACLPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrimidine-2,4-dione
• Synonyms: 5-Iodouridine

Database IDs

• CAS Number: 1024-99-3

CALCULATED PROPERTIES

• Acid pKa: 7.051668
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.4414428
• LogD (pH = 7.4): -1.9278727
• 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

Product Information

• Purity: 97%