7-ethyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 168765
• Molecular Formular: C9H12N4O2
• Molecular Mass: 208.21718
• Monoisotopic Mass: 208.09602564
• SMILES: c1(=O)n(c(=O)c2c(n1C)ncn2CC)C
• Canonical SMILES: CCn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C9H12N4O2/c1-4-13-5-10-7-6(13)8(14)12(3)9(15)11(7)2/h5H,4H2,1-3H3
• InChIKey: RPOQNHMXOPWCEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 7-ethyl-1,3-dimethylpurine-2,6-dione
• Synonyms: 7-Ethyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione; 7-Ethyl-1,3-dimethylxanthine; 7-Ethyltheophylline; Ethyltheophylline; NSC 515485; 7-Ethyl Theophylline

Database IDs

• CAS Number: 23043-88-1
• PubChem SID: 162262897
• PubChem CID: 89976

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18883778
• LogD (pH = 7.4): -0.18883763
• Log P: -0.18883763
• Molar Refractivity: 54.5798 cm^3
• Polarizability: 19.686897 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Crystalline Solid
• Melting Point: 148-150°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - E926675

A 7-substituted Theophylline; a Xanthine analog.