{[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid lithium

• ChemBase ID: 131483
• Molecular Formular: C9H13LiN2O9P
• Molecular Mass: 331.122281
• Monoisotopic Mass: 331.05187119
• SMILES: [Li].c1cn(c(=O)[nH]c1=O)C1C(C(C(O1)CO)O)OP(=O)(O)O
• Canonical SMILES: OCC1OC(C(C1O)OP(=O)(O)O)n1ccc(=O)[nH]c1=O.[Li]
• InChI: InChI=1S/C9H13N2O9P.Li/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15;/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)
• InChIKey: OAVTXGLFBYFQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid lithium
• IUPAC Traditional name: [2-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid lithium
• Synonyms: Uridine 2′-monophosphate lithium salt

Database IDs

• CAS Number: 56070-25-8
• MDL Number: MFCD00069754
• PubChem SID: 162225761; 24900686
• PubChem CID: 16220083

CALCULATED PROPERTIES

• Acid pKa: 0.7244867
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -5.1036525
• LogD (pH = 7.4): -6.4961867
• Log P: -2.538808
• Molar Refractivity: 63.4385 cm^3
• Polarizability: 25.509138 Å^3
• Polar Surface Area: 165.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C