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

• ChemBase ID: 199314
• Molecular Formular: C23H23N3O6S
• Molecular Mass: 469.51022
• Monoisotopic Mass: 469.13075647
• SMILES: c1(c(n(c(=S)[nH]c1=O)c1cc(OC)ccc1)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=S)n(c1[O-])c1cccc(c1)OC
• InChI: InChI=1S/C23H23N3O6S/c1-25-8-7-12-9-15-19(32-11-31-15)20(30-3)16(12)18(25)17-21(27)24-23(33)26(22(17)28)13-5-4-6-14(10-13)29-2/h4-6,9-10,18,28H,7-8,11H2,1-3H3,(H,24,27,33)
• InChIKey: RMEMIVLPAKLYAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255224
• PubChem CID: 3815737

CALCULATED PROPERTIES

• Acid pKa: 7.32162
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9396298
• LogD (pH = 7.4): 2.4806674
• Log P: 2.6078296
• Molar Refractivity: 155.6245 cm^3
• Polarizability: 47.976105 Å^3
• Polar Surface Area: 96.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers & Zwitterions
• Classification: Derivatives & analogs of Natural Compounds