1-[(5E)-11-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)-5-methyl-7-oxoundec-5-en-1-yl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 173176
• Molecular Formular: C26H34N8O5
• Molecular Mass: 538.59876
• Monoisotopic Mass: 538.26521623
• SMILES: n1(c(=O)n(c2c(c1=O)n(cn2)C)C)CCCC/C(=C/C(=O)CCCCn1c(=O)c2c(n(c1=O)C)ncn2C)/C
• Canonical SMILES: C/C(=C\C(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C)/CCCCn1c(=O)c2n(C)cnc2n(c1=O)C
• InChI: InChI=1S/C26H34N8O5/c1-17(10-6-8-12-33-23(36)19-21(27-15-29(19)2)31(4)25(33)38)14-18(35)11-7-9-13-34-24(37)20-22(28-16-30(20)3)32(5)26(34)39/h14-16H,6-13H2,1-5H3/b17-14+
• InChIKey: JZAQVESYNLRDBT-SAPNQHFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5E)-11-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)-5-methyl-7-oxoundec-5-en-1-yl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1-[(5E)-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-5-methyl-7-oxoundec-5-en-1-yl]-3,7-dimethylpurine-2,6-dione
• Synonyms: 3,7-Dihydro-3,7-dimethyl-1-[(5E)-5-methyl-7-oxo-11-(2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purin-1-yl)-5-undecen-1-yl]-1H-purine-2,6-dione; 1,1'-[(5E)-5-Methyl-7-oxo-5-undecene-1,11-diyl]bis[3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione; 1,1'-[(5E)-5-Methyl-7-oxo-5-undecene-1,11-diyl] Bis[Theobromine]

Database IDs

• CAS Number: 874747-30-5
• PubChem SID: 164229086
• PubChem CID: 71750148

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.4884536
• LogD (pH = 7.4): 1.488454
• Log P: 1.488454
• Molar Refractivity: 145.4271 cm^3
• Polarizability: 53.149685 Å^3
• Polar Surface Area: 133.95 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M270000

Pentoxifylline (P276500) impurity.

REFERENCES

• Engelhart, D., et al.: J. Anal. Toxicol., 21, 576 (1997)
• Proksa, B., et al.: Pharmazie, 52, 510 (1997)
• Bhoir, I., et al.: J. Pharm. Biomed. Anal., 17, 539 (1997)