3-methyl-1,9-bis(5-oxohexyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 166570
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: c1(=O)n(c(=O)n(c2c1ncn2CCCCC(=O)C)C)CCCCC(=O)C
• Canonical SMILES: CC(=O)CCCCn1c(=O)n(C)c2c(c1=O)ncn2CCCCC(=O)C
• InChI: InChI=1S/C18H26N4O4/c1-13(23)8-4-6-10-21-12-19-15-16(21)20(3)18(26)22(17(15)25)11-7-5-9-14(2)24/h12H,4-11H2,1-3H3
• InChIKey: ZKPKGARSYMNYHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,9-bis(5-oxohexyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-methyl-1,9-bis(5-oxohexyl)purine-2,6-dione
• Synonyms: 3-Methyl-1,9-bis(5-oxohexyl)-1H-purine-2,6(3H,9H)-dione; 7-Desmethyl-9-(5-oxohexyl) Pentoxifylline

Database IDs

• PubChem SID: 162260703
• PubChem CID: 71315785

CALCULATED PROPERTIES

• Acid pKa: 19.341774
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.97050506
• LogD (pH = 7.4): 0.970737
• Log P: 0.97073996
• Molar Refractivity: 95.9037 cm^3
• Polarizability: 36.388824 Å^3
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D293100

Pentoxifylline (P276500) impurity.