{[3,4-dihydroxy-5-(2-oxo-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid

• ChemBase ID: 131162
• Molecular Formular: C9H13N2O8PS
• Molecular Mass: 340.246881
• Monoisotopic Mass: 340.01302302
• SMILES: c1cn(c(=O)[nH]c1=S)C1C(C(C(O1)COP(=O)(O)O)O)O
• Canonical SMILES: OC1C(O)C(OC1n1ccc(=S)[nH]c1=O)COP(=O)(O)O
• InChI: InChI=1S/C9H13N2O8PS/c12-6-4(3-18-20(15,16)17)19-8(7(6)13)11-2-1-5(21)10-9(11)14/h1-2,4,6-8,12-13H,3H2,(H,10,14,21)(H2,15,16,17)
• InChIKey: CKTAUHRBDDXUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3,4-dihydroxy-5-(2-oxo-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC Traditional name: [3,4-dihydroxy-5-(2-oxo-4-sulfanylidene-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid
• Synonyms: 4-Thio UMP; 4-Thiouridine 5′-monophosphate sodium salt

Database IDs

• CAS Number: 4145-46-4
• MDL Number: MFCD00057423
• PubChem SID: 162225440
• PubChem CID: 3683840

CALCULATED PROPERTIES

• Acid pKa: 1.225504
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -4.0921736
• LogD (pH = 7.4): -5.296827
• Log P: -1.6489385
• Molar Refractivity: 71.4294 cm^3
• Polarizability: 28.6289 Å^3
• Polar Surface Area: 148.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: -
• Risk Statements: 66
• Safety Statements: 24
• Storage Temperature: -20°C

Product Information

• Impurities: ≤2% ammonia