7-(2,3-dihydroxypropyl)-1-hexyl-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 188922
• Molecular Formular: C15H24N4O4
• Molecular Mass: 324.37546
• Monoisotopic Mass: 324.17975527
• SMILES: c12c(c(=O)n(c(=O)n1C)CCCCCC)n(cn2)CC(O)CO
• Canonical SMILES: CCCCCCn1c(=O)n(C)c2c(c1=O)n(cn2)CC(CO)O
• InChI: InChI=1S/C15H24N4O4/c1-3-4-5-6-7-19-14(22)12-13(17(2)15(19)23)16-10-18(12)8-11(21)9-20/h10-11,20-21H,3-9H2,1-2H3
• InChIKey: BLVTUXHUFBIYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3-dihydroxypropyl)-1-hexyl-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 7-(2,3-dihydroxypropyl)-1-hexyl-3-methylpurine-2,6-dione

Database IDs

• PubChem SID: 164244832
• PubChem CID: 3706043

CALCULATED PROPERTIES

• Acid pKa: 13.909117
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34695366
• LogD (pH = 7.4): 0.34695366
• Log P: 0.3469538
• Molar Refractivity: 85.1616 cm^3
• Polarizability: 31.983091 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds