{[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy}phosphonic acid sodium

• ChemBase ID: 130965
• Molecular Formular: C10H15N2NaO8P
• Molecular Mass: 345.198231
• Monoisotopic Mass: 345.04637136
• SMILES: Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)CO)OP(=O)(O)O.[Na]
• Canonical SMILES: OCC1OC(CC1OP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O.[Na]
• InChI: InChI=1S/C10H15N2O8P.Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18;/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)
• InChIKey: JNXCMOLRXHDGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy}phosphonic acid sodium
• IUPAC Traditional name: [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]oxyphosphonic acid sodium
• Synonyms: Thymidine 3′-monophosphate sodium salt

Database IDs

• CAS Number: 108320-91-8
• MDL Number: MFCD00036207
• PubChem SID: 162225243; 24900145
• PubChem CID: 16220014

CALCULATED PROPERTIES

• Acid pKa: 1.093422
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.707486
• LogD (pH = 7.4): -4.8867335
• Log P: -1.2426196
• Molar Refractivity: 66.2849 cm^3
• Polarizability: 26.567314 Å^3
• Polar Surface Area: 145.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 99% (HPLC)

DETAILS

Sigma Aldrich - T3512

Preparation Note
Enzymatically prepared.