7-(2-methoxyethyl)-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 232278
• Molecular Formular: C12H18N4O3
• Molecular Mass: 266.29632
• Monoisotopic Mass: 266.13789046
• SMILES: c12n(c(=O)[nH]c(=O)c1n(cn2)CCOC)CC(C)C
• Canonical SMILES: COCCn1cnc2c1c(=O)[nH]c(=O)n2CC(C)C
• InChI: InChI=1S/C12H18N4O3/c1-8(2)6-16-10-9(11(17)14-12(16)18)15(7-13-10)4-5-19-3/h7-8H,4-6H2,1-3H3,(H,14,17,18)
• InChIKey: CZNGILBQGZRXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxyethyl)-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 7-(2-methoxyethyl)-3-(2-methylpropyl)-1H-purine-2,6-dione
• Synonyms: 3-Isobutyl-7-(2-methoxy-ethyl)-3,7-dihydro-purine-2,6-dione

Database IDs

• MDL Number: MFCD04621478
• PubChem SID: 164288188
• PubChem CID: 4340131

CALCULATED PROPERTIES

• Acid pKa: 9.26339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42793185
• LogD (pH = 7.4): 0.42216587
• Log P: 0.42800602
• Molar Refractivity: 69.7222 cm^3
• Polarizability: 25.902166 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.572

Product Information

• Purity: 95%