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

• ChemBase ID: 190747
• Molecular Formular: C17H19N3O6
• Molecular Mass: 361.34926
• Monoisotopic Mass: 361.12738534
• SMILES: c1(c(n(c(=O)[nH]c1=O)C)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=O)n(c1[O-])C
• InChI: InChI=1S/C17H19N3O6/c1-19-5-4-8-6-9-13(26-7-25-9)14(24-3)10(8)12(19)11-15(21)18-17(23)20(2)16(11)22/h6,12,22H,4-5,7H2,1-3H3,(H,18,21,23)
• InChIKey: ONFNURHXJYKMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246657
• PubChem CID: 3808962

CALCULATED PROPERTIES

• Acid pKa: 7.299961
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.67485255
• LogD (pH = 7.4): -0.5960761
• Log P: -0.4301337
• Molar Refractivity: 121.3928 cm^3
• Polarizability: 34.459003 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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