3-butyl-8-(hydroxymethyl)-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 232277
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: c12c(c(=O)[nH]c(=O)n1CCCC)n(c(n2)CO)CCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c2c1nc(n2CCC)CO
• InChI: InChI=1S/C13H20N4O3/c1-3-5-7-17-11-10(12(19)15-13(17)20)16(6-4-2)9(8-18)14-11/h18H,3-8H2,1-2H3,(H,15,19,20)
• InChIKey: IYFNZUXNWPIACG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-8-(hydroxymethyl)-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-butyl-8-(hydroxymethyl)-7-propyl-1H-purine-2,6-dione
• Synonyms: 3-Butyl-8-hydroxymethyl-7-propyl-3,7-dihydro-purine-2,6-dione

Database IDs

• MDL Number: MFCD04621461
• PubChem SID: 164288187
• PubChem CID: 3869400

CALCULATED PROPERTIES

• Polarizability: 27.655739 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.244757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7396471
• LogD (pH = 7.4): 0.73363006
• Log P: 0.7397244
• Molar Refractivity: 74.2236 cm^3

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.935

Product Information

• Purity: 95%