6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 201437
• Molecular Formular: C16H17N3O5S
• Molecular Mass: 363.38828
• Monoisotopic Mass: 363.08889166
• SMILES: c1(c([nH]c(=S)[nH]c1=O)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2c(O)[nH]c(=S)[nH]c2=O)C)cc2c1OCO2
• InChI: InChI=1S/C16H17N3O5S/c1-19-4-3-7-5-8-12(24-6-23-8)13(22-2)9(7)11(19)10-14(20)17-16(25)18-15(10)21/h5,11H,3-4,6H2,1-2H3,(H3,17,18,20,21,25)
• InChIKey: HUHLUSPAYUWBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-1,3-dihydropyrimidin-4-one

Database IDs

• PubChem SID: 164257347
• PubChem CID: 3574515

CALCULATED PROPERTIES

• Acid pKa: 6.0231957
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.16725948
• LogD (pH = 7.4): 0.42886773
• Log P: 0.5928157
• Molar Refractivity: 102.9198 cm^3
• Polarizability: 36.25227 Å^3
• Polar Surface Area: 92.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Rare Derivatives of Natural Compounds