6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-1-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 199767
• Molecular Formular: C13H13N3O4S
• Molecular Mass: 307.32502
• Monoisotopic Mass: 307.06267691
• SMILES: c1(c(n(c(=S)[nH]c1=O)C)O)C1c2c(c(ncc2CO1)C)O
• Canonical SMILES: Cc1ncc2c(c1O)C(OC2)c1c(=O)[nH]c(=S)n(c1O)C
• InChI: InChI=1S/C13H13N3O4S/c1-5-9(17)7-6(3-14-5)4-20-10(7)8-11(18)15-13(21)16(2)12(8)19/h3,10,17,19H,4H2,1-2H3,(H,15,18,21)
• InChIKey: LOJBTEPBIJNKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-1-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-1-methyl-2-sulfanylidene-3H-pyrimidin-4-one

Database IDs

• PubChem SID: 164255677
• PubChem CID: 3445897

CALCULATED PROPERTIES

• Acid pKa: 6.6565075
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.0701989
• LogD (pH = 7.4): -0.60690266
• Log P: 0.04478095
• Molar Refractivity: 88.2713 cm^3
• Polarizability: 30.144464 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds