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

• ChemBase ID: 186549
• Molecular Formular: C26H29N3O8S
• Molecular Mass: 543.58876
• Monoisotopic Mass: 543.1675359
• SMILES: n1(c(=S)n(c(=O)c(c1O)C1c2c(c3c(cc2CCN1C)OCO3)OC)C)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)n1c(O)c(C2N(C)CCc3c2c(OC)c2c(c3)OCO2)c(=O)n(c1=S)C
• InChI: InChI=1S/C26H29N3O8S/c1-27-8-7-13-9-17-22(37-12-36-17)23(35-6)18(13)20(27)19-24(30)28(2)26(38)29(25(19)31)14-10-15(32-3)21(34-5)16(11-14)33-4/h9-11,20,31H,7-8,12H2,1-6H3
• InChIKey: FIVGPUXVPCMHDA-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}-3-methyl-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-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}-3-methyl-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)pyrimidin-4-one

Database IDs

• PubChem SID: 164242459
• PubChem CID: 3828817

CALCULATED PROPERTIES

• Acid pKa: 7.6927013
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 1.7775567
• LogD (pH = 7.4): 2.5551116
• Log P: 2.5945115
• Molar Refractivity: 151.8804 cm^3
• Polarizability: 55.242294 Å^3
• Polar Surface Area: 102.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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