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

• ChemBase ID: 173628
• Molecular Formular: C15H16N8O4
• Molecular Mass: 372.33874
• Monoisotopic Mass: 372.12945103
• SMILES: n1(c(=O)n(c2c(c1=O)n(cn2)C)C)Cn1c(=O)n(c2c(c1=O)n(cn2)C)C
• Canonical SMILES: O=c1n(Cn2c(=O)c3n(C)cnc3n(c2=O)C)c(=O)c2c(n1C)ncn2C
• InChI: InChI=1S/C15H16N8O4/c1-18-5-16-10-8(18)12(24)22(14(26)20(10)3)7-23-13(25)9-11(17-6-19(9)2)21(4)15(23)27/h5-6H,7H2,1-4H3
• InChIKey: JQLBZHMVLVGVBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)methyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-3,7-dimethylpurine-2,6-dione
• Synonyms: 1,1'-Methylenebis[3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione; 1,1'-Methylene Bis[Theobromine]

Database IDs

• CAS Number: 77196-87-3
• PubChem SID: 164229538
• PubChem CID: 13565719

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1527154
• LogD (pH = 7.4): -1.1527152
• Log P: -1.1527152
• Molar Refractivity: 92.5029 cm^3
• Polarizability: 33.223793 Å^3
• Polar Surface Area: 116.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M303945

Pentoxifylline (P276500) impurity.

REFERENCES

• Proksa, B., et al.: Pharmazie, 52, 510 (1997)