sodium 2-[1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-oxoethoxy]-3-(hydrogen phosphonatooxy)propanal

• ChemBase ID: 131627
• Molecular Formular: C9H10N2NaO9P
• Molecular Mass: 344.147231
• Monoisotopic Mass: 344.00216082
• SMILES: c1cn(c(=O)[nH]c1=O)C(C=O)OC(COP(=O)(O)[O-])C=O.[Na+]
• Canonical SMILES: O=CC(n1ccc(=O)[nH]c1=O)OC(COP(=O)(O)[O-])C=O.[Na+]
• InChI: InChI=1S/C9H11N2O9P.Na/c12-3-6(5-19-21(16,17)18)20-8(4-13)11-2-1-7(14)10-9(11)15;/h1-4,6,8H,5H2,(H,10,14,15)(H2,16,17,18);/q;+1/p-1
• InChIKey: VWIBBYKQTGTASG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-oxoethoxy]-3-(hydrogen phosphonatooxy)propanal
• IUPAC Traditional name: sodium 2-[1-(2,4-dioxo-3H-pyrimidin-1-yl)-2-oxoethoxy]-3-(hydrogen phosphonatooxy)propanal
• Synonyms: Uridine 5′-monophosphate-2′,3′-dialdehyde; Uridine 5′-monophosphate, periodate oxidized sodium salt

Database IDs

• CAS Number: 108321-57-9
• PubChem SID: 162225904
• PubChem CID: 71308458

CALCULATED PROPERTIES

• Acid pKa: 1.1299853
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -4.6984806
• LogD (pH = 7.4): -5.855788
• Log P: -2.2402058
• Molar Refractivity: 62.9228 cm^3
• Polarizability: 25.02635 Å^3
• Polar Surface Area: 162.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 90-95%