{[hydroxy({[hydroxy({[3-hydroxy-5-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid sodium

• ChemBase ID: 131763
• Molecular Formular: C9H14IN2NaO14P3
• Molecular Mass: 617.027983
• Monoisotopic Mass: 616.86003031
• SMILES: c1c(c(=O)[nH]c(=O)n1C1CC(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)I.[Na]
• Canonical SMILES: OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1cc(I)c(=O)[nH]c1=O.[Na]
• InChI: InChI=1S/C9H14IN2O14P3.Na/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18;/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)
• InChIKey: QRAOXKDQTSCHFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[hydroxy({[hydroxy({[3-hydroxy-5-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid sodium
• IUPAC Traditional name: [hydroxy({hydroxy[3-hydroxy-5-(5-iodo-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxyphosphonic acid sodium
• Synonyms: 5-Iodouridine 5′-triphosphate sodium salt

Database IDs

• CAS Number: 73431-55-7
• MDL Number: MFCD00079378
• PubChem SID: 24896021; 162226040
• PubChem CID: 16219512

CALCULATED PROPERTIES

• Acid pKa: 0.89528275
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -8.174047
• LogD (pH = 7.4): -8.99189
• Log P: -1.4960816
• Molar Refractivity: 97.0226 cm^3
• Polarizability: 39.872807 Å^3
• Polar Surface Area: 238.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/21/22-42/43-68/20/21/22
• Safety Statements: 22-26-36/37-45
• Storage Temperature: -20°C

Product Information

• Purity: (HPLC) ~95%