4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2-dihydropyrimidin-2-one

• ChemBase ID: 102535
• Molecular Formular: C9H12IN3O4
• Molecular Mass: 353.11375
• Monoisotopic Mass: 352.98725388
• SMILES: Nc1nc(=O)n(cc1I)C1CC(O)C(CO)O1
• Canonical SMILES: OCC1OC(CC1O)n1cc(I)c(nc1=O)N
• InChI: InChI=1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)
• InChIKey: WEVJJMPVVFNAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: ibacitabine
• Synonyms: IDC; 5-IODO-2'-DEOXYCYTIDINE

Database IDs

• CAS Number: 611-53-0
• EC Number: 210-269-8
• PubChem SID: 162088474
• PubChem CID: 352555

CALCULATED PROPERTIES

• Acid pKa: 13.894901
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9111938
• LogD (pH = 7.4): -0.9111939
• Log P: -0.9111938
• Molar Refractivity: 66.3831 cm^3
• Polarizability: 26.099108 Å^3
• Polar Surface Area: 108.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02102062

Crystalline
Anhydrous