{[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid amine

• ChemBase ID: 131647
• Molecular Formular: C18H26N5O14P
• Molecular Mass: 567.397901
• Monoisotopic Mass: 567.12138717
• SMILES: c1cn(c(=O)[nH]c1=O)C1C(C(C(O1)COP(=O)(O)OC1C(C(OC1n1ccc(=O)[nH]c1=O)CO)O)O)O.N
• Canonical SMILES: OCC1OC(C(C1O)OP(=O)(OCC1OC(C(C1O)O)n1ccc(=O)[nH]c1=O)O)n1ccc(=O)[nH]c1=O.N
• InChI: InChI=1S/C18H23N4O14P.H3N/c23-5-7-12(27)14(16(34-7)22-4-2-10(25)20-18(22)30)36-37(31,32)33-6-8-11(26)13(28)15(35-8)21-3-1-9(24)19-17(21)29;/h1-4,7-8,11-16,23,26-28H,5-6H2,(H,31,32)(H,19,24,29)(H,20,25,30);1H3
• InChIKey: JBIYPVJIZZEXEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid amine
• IUPAC Traditional name: [5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[2-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid amine
• Synonyms: Uridylyl(2′→5′)uridine ammonium salt

Database IDs

• CAS Number: 108321-54-6
• MDL Number: MFCD00058218
• PubChem SID: 162225924; 24900665
• PubChem CID: 16220078

CALCULATED PROPERTIES

• Acid pKa: 1.8207535
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): -6.4129534
• LogD (pH = 7.4): -6.437924
• Log P: -4.0575128
• Molar Refractivity: 112.2251 cm^3
• Polarizability: 45.211254 Å^3
• Polar Surface Area: 253.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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