3-methyl-1-[5-oxo(1,1,2,2,3,3-2H6)hexyl]-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 177000
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: c1(=O)n(c(=O)n(c2c1n(cn2)CCC)C)CCCCC(=O)C
• Canonical SMILES: CCCn1cnc2c1c(=O)n(CCCCC(=O)C)c(=O)n2C
• InChI: InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
• InChIKey: RBQOQRRFDPXAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[5-oxo(1,1,2,2,3,3-^2H₆)hexyl]-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-methyl-1-[5-oxo(1,1,2,2,3,3-^2H₆)hexyl]-7-propylpurine-2,6-dione
• Synonyms: 3,7-Dihydro-3-methyl-1-(5-oxohexyl)-7-propyl-1H-purine-2,6-dione-d6; HWA-285-d6; Albert-285-d6; HOE-285-d6; Hextol-d6; Karsivan-d6; Propentofylline-d6

Database IDs

• PubChem SID: 164232910
• PubChem CID: 46782790

CALCULATED PROPERTIES

• Acid pKa: 19.642868
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.111536
• LogD (pH = 7.4): 1.1115361
• Log P: 1.1115361
• Molar Refractivity: 82.7949 cm^3
• Polarizability: 30.775583 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Off-White Solid
• Melting Point: 64-66°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - P768702

Labelled Propentofylline (P768700). A c-AMP phosphodiesterase inhibitor. A nerve growth factor stimulator. An adenosine transport inhibitor. A non-selective adenosine receptor antagonist. Nootropic.

REFERENCES

• Nitta, et al.: Behav. Brain Res., 83, 201 (1997)
• Si, et al.: Brain Res., 812, 97 (1997)
• Peralta, et al.: Hepatology, 29, 126 (1999)