4-methoxy-6-methyl-5-(6-oxido-4-oxo-1-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

• ChemBase ID: 199283
• Molecular Formular: C22H21N3O5S
• Molecular Mass: 439.48424
• Monoisotopic Mass: 439.12019179
• SMILES: c1(c(n(c(=S)[nH]c1=O)c1ccccc1)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=S)n(c1[O-])c1ccccc1
• InChI: InChI=1S/C22H21N3O5S/c1-24-9-8-12-10-14-18(30-11-29-14)19(28-2)15(12)17(24)16-20(26)23-22(31)25(21(16)27)13-6-4-3-5-7-13/h3-7,10,17,27H,8-9,11H2,1-2H3,(H,23,26,31)
• InChIKey: XPLWETOKXLDOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methyl-5-(6-oxido-4-oxo-1-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• IUPAC Traditional name: 4-methoxy-6-methyl-5-(6-oxido-4-oxo-1-phenyl-2-sulfanylidene-3H-pyrimidin-5-yl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

Database IDs

• PubChem SID: 164255193
• PubChem CID: 3776730

CALCULATED PROPERTIES

• Acid pKa: 7.3417296
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0776422
• LogD (pH = 7.4): 2.6530447
• Log P: 2.7725546
• Molar Refractivity: 149.1613 cm^3
• Polarizability: 45.440624 Å^3
• Polar Surface Area: 87.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Tautomers
• Classification: Derivatives & analogs of Natural Compounds