({[(6-aminohexyl)oxy](hydroxy)phosphoryl}oxy)({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid sodium

• ChemBase ID: 130964
• Molecular Formular: C15H27N3NaO12P2
• Molecular Mass: 526.325072
• Monoisotopic Mass: 526.09676586
• SMILES: c1cn(c(=O)[nH]c1=O)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OCCCCCCN)O)O.[Na]
• Canonical SMILES: NCCCCCCOP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1ccc(=O)[nH]c1=O)O)O.[Na]
• InChI: InChI=1S/C15H27N3O12P2.Na/c16-6-3-1-2-4-8-27-31(23,24)30-32(25,26)28-9-10-12(20)13(21)14(29-10)18-7-5-11(19)17-15(18)22;/h5,7,10,12-14,20-21H,1-4,6,8-9,16H2,(H,23,24)(H,25,26)(H,17,19,22)
• InChIKey: SXRUWCXZCREVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[(6-aminohexyl)oxy](hydroxy)phosphoryl}oxy)({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid sodium
• IUPAC Traditional name: [(6-aminohexyl)oxy(hydroxy)phosphoryl]oxy[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid sodium
• Synonyms: Uridine 5′-diphosphohexanolamine sodium salt

Database IDs

• CAS Number: 108320-83-8
• MDL Number: MFCD00171732
• PubChem SID: 162225242
• PubChem CID: 71308364

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 1.8666158
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -4.914292
• LogD (pH = 7.4): -5.294106
• Log P: -3.1244302
• Molar Refractivity: 105.4555 cm^3
• Polarizability: 42.75838 Å^3
• Polar Surface Area: 227.41 Å^2
• Rotatable Bonds: 13

PROPERTIES

Safety Information

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

Product Information

• Purity: ~95%