6-(3-hydroxypropyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 3759
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: Cc1c(CCCO)[nH]c(=O)[nH]c1=O
• Canonical SMILES: OCCCc1[nH]c(=O)[nH]c(=O)c1C
• InChI: InChI=1S/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)
• InChIKey: OIEJBPVNLZZLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-hydroxypropyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: @6-hydroxypropylthymine
• Synonyms: 6-Hydroxypropylthymine

Database IDs

• PubChem SID: 46508080; 160967197
• PubChem CID: 1865

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.289043
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7272623
• LogD (pH = 7.4): -0.7278093
• Log P: -0.72725534
• Molar Refractivity: 47.1992 cm^3
• Polarizability: 17.62144 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.4
• LOG S: -1.47
• Solubility (Water): 6.20e+00 g/l

DETAILS

DrugBank - DB04139

Drug information: experimental