trisodium (hydrogen phosphonatooxy)({[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphinate

• ChemBase ID: 103561
• Molecular Formular: C10H14N2Na3O14P3
• Molecular Mass: 548.113753
• Monoisotopic Mass: 547.93509587
• SMILES: [Na+].[Na+].[Na+].Cc1cn(C2CC(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O2)c(=O)[nH]c1=O
• Canonical SMILES: OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1cc(C)c(=O)[nH]c1=O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H17N2O14P3.3Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18;;;/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18);;;/q;3*+1/p-3
• InChIKey: KNVJTOALWGZWAI-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium (hydrogen phosphonatooxy)({[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphinate
• IUPAC Traditional name: tripotassium hydrogen phosphonatooxy({[3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl phosphonato}oxy)phosphinate
• Synonyms: TTP; THYMIDINE-5'-TRIPHOSPHATE

Database IDs

• CAS Number: 18423-43-3
• PubChem SID: 162091332
• PubChem CID: 44134971

CALCULATED PROPERTIES

• Acid pKa: 0.8952836
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): -8.778685
• LogD (pH = 7.4): -9.507829
• Log P: -2.0862167
• Molar Refractivity: 84.665596 cm^3
• Polarizability: 35.79265 Å^3
• Polar Surface Area: 247.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 97-98%

DETAILS

MP Biomedicals - 02152140

Trisodium Salt
White, amorphous powder
Purity: 97-98%