sodium [3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

• ChemBase ID: 133892
• Molecular Formular: C9H11IN2NaO9P
• Molecular Mass: 472.059641
• Monoisotopic Mass: 471.91445885
• SMILES: c1c(c(=O)[nH]c(=O)n1C1C(C(C(O1)COP(=O)([O-])O)O)O)I.[Na+]
• Canonical SMILES: OC1C(O)C(OC1n1cc(I)c(=O)[nH]c1=O)COP(=O)(O)[O-].[Na+]
• InChI: InChI=1S/C9H12IN2O9P.Na/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19;/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19);/q;+1/p-1
• InChIKey: BYXDUXINACKYAV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
• IUPAC Traditional name: sodium [3,4-dihydroxy-5-(5-iodo-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
• Synonyms: 5-Iodouridine 5′-monophosphate sodium salt

Database IDs

• CAS Number: 103404-82-6
• MDL Number: MFCD00057412
• PubChem SID: 162228169; 24896139
• PubChem CID: 71308733

CALCULATED PROPERTIES

• Acid pKa: 1.2255023
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -3.995851
• LogD (pH = 7.4): -5.169284
• Log P: -1.5531228
• Molar Refractivity: 75.6658 cm^3
• Polarizability: 30.833696 Å^3
• Polar Surface Area: 168.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ~98%