trisodium [5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (phosphonatooxy)phosphonate

• ChemBase ID: 102336
• Molecular Formular: C9H11N2Na3O12P2
• Molecular Mass: 470.106672
• Monoisotopic Mass: 469.94802991
• SMILES: [Na+].[Na+].[Na+].OC1C(O)C(OC1COP(=O)([O-])OP(=O)([O-])[O-])n1ccc(=O)[nH]c1=O
• Canonical SMILES: OC1C(COP(=O)(OP(=O)([O-])[O-])[O-])OC(C1O)n1ccc(=O)[nH]c1=O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C9H14N2O12P2.3Na/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18);;;/q;3*+1/p-3
• InChIKey: GFASEGWJDXDCKZ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium [5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (phosphonatooxy)phosphonate
• IUPAC Traditional name: tripotassium [5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonatooxyphosphonate
• Synonyms: UDP; URIDINE-5'-DIPHOSPHATE DISODIUM SALT

Database IDs

• CAS Number: 21931-53-3
• PubChem SID: 162088089
• PubChem CID: 23496483

CALCULATED PROPERTIES

• Acid pKa: 1.7717429
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -7.37538
• LogD (pH = 7.4): -8.00681
• Log P: -2.9606066
• Molar Refractivity: 70.9463 cm^3
• Polarizability: 29.952633 Å^3
• Polar Surface Area: 220.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ≥90%

DETAILS

MP Biomedicals - 02101205

White crystalline powder
Sodium Salt
Purity: >90% by HPLC
One of our competitors claims a purity of 95-100%. We find this range too large due to possible contamination with 5´-UMP. We have set 98% purity as a minimum standard for UDP.