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

• ChemBase ID: 103560
• Molecular Formular: C10H13N2Na3O12P2
• Molecular Mass: 484.133252
• Monoisotopic Mass: 483.96367997
• SMILES: [Na+].[Na+].[Na+].Cc1cn(C2OC(COP(=O)([O-])OP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]c1=O
• Canonical SMILES: OC1C(COP(=O)(OP(=O)([O-])[O-])[O-])OC(C1O)n1cc(C)c(=O)[nH]c1=O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H16N2O12P2.3Na/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(23-9)3-22-26(20,21)24-25(17,18)19;;;/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,11,15,16)(H2,17,18,19);;;/q;3*+1/p-3
• InChIKey: REXPYFUXGGTFSP-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium [3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl (phosphonatooxy)phosphonate
• IUPAC Traditional name: tripotassium [3,4-dihydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl phosphonatooxyphosphonate
• Synonyms: THYMIDINE-5'-DIPHOSPHATE

Database IDs

• CAS Number: 108322-12-9
• PubChem SID: 162102844
• PubChem CID: 44134969

CALCULATED PROPERTIES

• Acid pKa: 1.771743
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -6.9798174
• LogD (pH = 7.4): -7.6103125
• Log P: -2.565056
• Molar Refractivity: 75.3034 cm^3
• Polarizability: 31.725342 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, Desiccate

Product Information

• Purity: 97-98%

DETAILS

MP Biomedicals - 02152139

Trisodium Salt
White amorphous powder
Purity: 97-98%