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

• ChemBase ID: 200052
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: c1(c(n(c(=S)n(c1=O)CC)CC)O)C1c2c(c(ncc2CO1)C)O
• Canonical SMILES: CCn1c(O)c(C2OCc3c2c(O)c(nc3)C)c(=O)n(c1=S)CC
• InChI: InChI=1S/C16H19N3O4S/c1-4-18-14(21)11(15(22)19(5-2)16(18)24)13-10-9(7-23-13)6-17-8(3)12(10)20/h6,13,20-21H,4-5,7H2,1-3H3
• InChIKey: YDXRASFKMYAFMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255962
• PubChem CID: 3761437

CALCULATED PROPERTIES

• Acid pKa: 6.7894974
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.88243955
• LogD (pH = 7.4): 0.4628053
• Log P: 1.0167031
• Molar Refractivity: 102.6652 cm^3
• Polarizability: 35.641212 Å^3
• Polar Surface Area: 86.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds