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: 199020
• Molecular Formular: C12H11N3O4S
• Molecular Mass: 293.29844
• Monoisotopic Mass: 293.04702685
• SMILES: c1(c([nH]c(=S)[nH]c1=O)O)C1c2c(c(ncc2CO1)C)O
• Canonical SMILES: Cc1ncc2c(c1O)C(OC2)c1c(O)[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C12H11N3O4S/c1-4-8(16)6-5(2-13-4)3-19-9(6)7-10(17)14-12(20)15-11(7)18/h2,9,16H,3H2,1H3,(H3,14,15,17,18,20)
• InChIKey: HBNJRNHOHBBGNT-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}-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}-2-sulfanylidene-1,3-dihydropyrimidin-4-one

Database IDs

• PubChem SID: 164254930
• PubChem CID: 3356060

CALCULATED PROPERTIES

• Acid pKa: 6.6504536
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.29582226
• LogD (pH = 7.4): -0.8391672
• Log P: -0.18247066
• Molar Refractivity: 83.3746 cm^3
• Polarizability: 28.31511 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds