8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 127923
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: O=c1n(c2nc(n(c2c(=O)n1CC)C)/C=C/c1ccc(OC)c(OC)c1)CC
• Canonical SMILES: COc1cc(/C=C/c2nc3c(n2C)c(=O)n(c(=O)n3CC)CC)ccc1OC
• InChI: InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3
• InChIKey: IQVRBWUUXZMOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione; istradefylline
• Synonyms: Istradefylline; Istradefylline (KW-6002); (E)-8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methyl-1H-purine-2,6(3H,7H)-dione

Database IDs

• CAS Number: 155270-99-8
• MDL Number: MFCD00928421
• PubChem SID: 162222240
• PubChem CID: 5311037
• CHEMBL: 431770
• Chemspider ID: 4470574
• KEGG ID: D04641
• Unique Ingredient Identifier: 2GZ0LIK7T4
• Wikipedia Title: Istradefylline

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4178245
• LogD (pH = 7.4): 2.4178245
• Log P: 2.4178245
• Molar Refractivity: 107.1117 cm^3
• Polarizability: 39.678005 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Purity: 95+%
• Salt Data: Free Base