{[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(4-nitrophenoxy)phosphinic acid sodium

• ChemBase ID: 134414
• Molecular Formular: C16H18N3NaO10P
• Molecular Mass: 466.291751
• Monoisotopic Mass: 466.0627497
• SMILES: Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)COP(=O)(O)Oc1ccc(cc1)[N+](=O)[O-])O.[Na]
• Canonical SMILES: OC1CC(OC1COP(=O)(Oc1ccc(cc1)[N+](=O)[O-])O)n1cc(C)c(=O)[nH]c1=O.[Na]
• InChI: InChI=1S/C16H18N3O10P.Na/c1-9-7-18(16(22)17-15(9)21)14-6-12(20)13(28-14)8-27-30(25,26)29-11-4-2-10(3-5-11)19(23)24;/h2-5,7,12-14,20H,6,8H2,1H3,(H,25,26)(H,17,21,22)
• InChIKey: GMEXTFWMUAYKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(4-nitrophenoxy)phosphinic acid sodium
• IUPAC Traditional name: [3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy(4-nitrophenoxy)phosphinic acid sodium
• Synonyms: Thymidine 5′-monophosphate p-nitrophenyl ester sodium salt

Database IDs

• CAS Number: 98179-10-3
• MDL Number: MFCD00036763
• PubChem SID: 24900213; 162228690
• PubChem CID: 16220021

CALCULATED PROPERTIES

• Acid pKa: 1.3689902
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.6355871
• LogD (pH = 7.4): -1.6441994
• Log P: 0.73328376
• Molar Refractivity: 97.8695 cm^3
• Polarizability: 38.210983 Å^3
• Polar Surface Area: 180.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - T4510

Substrates
A sensitive chromogenic substrate for venom phosphodiesterase. It is not hydrolyzed by bovine spleen phosphodiesterase.