{[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

• ChemBase ID: 131998
• Molecular Formular: C9H13N2O9P
• Molecular Mass: 324.181281
• Monoisotopic Mass: 324.03586664
• SMILES: c1cn(c(=O)[nH]c1=O)C1C(C(C(O1)COP(=O)(O)O)O)O
• Canonical SMILES: OC1C(O)C(OC1n1ccc(=O)[nH]c1=O)COP(=O)(O)O
• InChI: InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)
• InChIKey: DJJCXFVJDGTHFX-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}phosphonic acid
• IUPAC Traditional name: uridine monophosphate
• Synonyms: U 5′-P; UMP; Uridylic acid; Uridine 5′-monophosphate

Database IDs

• CAS Number: 58-97-9
• EC Number: 200-408-0
• MDL Number: MFCD00067346
• PubChem SID: 24900628; 162226275
• PubChem CID: 1172

CALCULATED PROPERTIES

• Acid pKa: 1.2255025
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -4.98036
• LogD (pH = 7.4): -6.070781
• 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

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 98-100%