ethyl 4-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)butanoate

• ChemBase ID: 168465
• Molecular Formular: C13H18N4O4
• Molecular Mass: 294.30642
• Monoisotopic Mass: 294.13280508
• SMILES: n1(c(=O)n(c2c(c1=O)n(cn2)C)C)CCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCn1c(=O)c2n(C)cnc2n(c1=O)C
• InChI: InChI=1S/C13H18N4O4/c1-4-21-9(18)6-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
• InChIKey: QKFRLVCLKWZGIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)butanoate
• IUPAC Traditional name: ethyl 4-(3,7-dimethyl-2,6-dioxopurin-1-yl)butanoate
• Synonyms: 2,3,6,7-Tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-butanoic Acid Ethyl Ester; 1-(Ethyl-3-carboxypropyl)-3,7-dimethylxanthine

Database IDs

• CAS Number: 83636-88-8
• PubChem SID: 162262597
• PubChem CID: 9904193

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.03928648
• LogD (pH = 7.4): -0.039286334
• Log P: -0.03928633
• Molar Refractivity: 74.8879 cm^3
• Polarizability: 27.868765 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - E901500

An intermediate in the synthesis of substituted Xanthines.

REFERENCES

• Cottam, H.B., et al.: J. Med. Chem., 39, 2 (1996)