6-hydroxy-5-[hydroxy(2-hydroxyphenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione; acetic acid

• ChemBase ID: 185934
• Molecular Formular: C13H14N2O7
• Molecular Mass: 310.25946
• Monoisotopic Mass: 310.0801008
• SMILES: c1(c([nH]c(=O)[nH]c1=O)O)C(c1c(O)cccc1)O.C(=O)(O)C
• Canonical SMILES: Oc1ccccc1C(c1c(O)[nH]c(=O)[nH]c1=O)O.CC(=O)O
• InChI: InChI=1S/C11H10N2O5.C2H4O2/c14-6-4-2-1-3-5(6)8(15)7-9(16)12-11(18)13-10(7)17;1-2(3)4/h1-4,8,14-15H,(H3,12,13,16,17,18);1H3,(H,3,4)
• InChIKey: PJRSTKHXVSDNNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5-[hydroxy(2-hydroxyphenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione; acetic acid
• IUPAC Traditional name: 6-hydroxy-5-[hydroxy(2-hydroxyphenyl)methyl]-1,3-dihydropyrimidine-2,4-dione; acetic acid

Database IDs

• PubChem SID: 164241844
• PubChem CID: 52993443

CALCULATED PROPERTIES

• Acid pKa: 6.402953
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.1750102
• LogD (pH = 7.4): -1.1651361
• Log P: -0.12385523
• Molar Refractivity: 69.6433 cm^3
• Polarizability: 22.970644 Å^3
• Polar Surface Area: 118.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Classification: Rare Derivatives of Natural Compounds