[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]phosphonic acid

• ChemBase ID: 221176
• Molecular Formular: C5H7N2O5P
• Molecular Mass: 206.093241
• Monoisotopic Mass: 206.00925796
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CP(=O)(O)O
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)CP(=O)(O)O
• InChI: InChI=1S/C5H7N2O5P/c8-4-1-3(2-13(10,11)12)6-5(9)7-4/h1H,2H2,(H2,10,11,12)(H2,6,7,8,9)
• InChIKey: IBWBMIQZXYWJBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]phosphonic acid
• IUPAC Traditional name: (2,6-dioxo-1,3-dihydropyrimidin-4-yl)methylphosphonic acid

Database IDs

• PubChem SID: 164277086
• PubChem CID: 10822138

CALCULATED PROPERTIES

• Acid pKa: 1.7165418
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.5147905
• LogD (pH = 7.4): -4.5916886
• Log P: -2.22226
• Molar Refractivity: 42.3726 cm^3
• Polarizability: 16.00115 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds