4-hydroxy-5-methyl-2-sulfanyl-7H-pyrano[2,3-d]pyrimidin-7-one

• ChemBase ID: 185175
• Molecular Formular: C8H6N2O3S
• Molecular Mass: 210.20984
• Monoisotopic Mass: 210.00991306
• SMILES: c12c(c(nc(n1)S)O)c(cc(=O)o2)C
• Canonical SMILES: Sc1nc(O)c2c(n1)oc(=O)cc2C
• InChI: InChI=1S/C8H6N2O3S/c1-3-2-4(11)13-7-5(3)6(12)9-8(14)10-7/h2H,1H3,(H2,9,10,12,14)
• InChIKey: KSKVORJZAARSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-5-methyl-2-sulfanyl-7H-pyrano[2,3-d]pyrimidin-7-one
• IUPAC Traditional name: 4-hydroxy-5-methyl-2-sulfanylpyrano[2,3-d]pyrimidin-7-one

Database IDs

• PubChem SID: 164241085
• PubChem CID: 766926

CALCULATED PROPERTIES

• Acid pKa: 8.731877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.816341
• LogD (pH = 7.4): 1.7975513
• Log P: 1.8165869
• Molar Refractivity: 53.0586 cm^3
• Polarizability: 19.53028 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds