8-[(furan-2-ylmethyl)amino]-3-methyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 188721
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c12c(n(c(n1)NCc1occc1)CCC(C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CC(CCn1c(NCc2ccco2)nc2c1c(=O)[nH]c(=O)n2C)C
• InChI: InChI=1S/C16H21N5O3/c1-10(2)6-7-21-12-13(20(3)16(23)19-14(12)22)18-15(21)17-9-11-5-4-8-24-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)(H,19,22,23)
• InChIKey: CPWVQHRWEQZWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(furan-2-ylmethyl)amino]-3-methyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-[(furan-2-ylmethyl)amino]-3-methyl-7-(3-methylbutyl)-1H-purine-2,6-dione

Database IDs

• PubChem SID: 164244631
• PubChem CID: 694450

CALCULATED PROPERTIES

• Acid pKa: 9.490987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.783299
• LogD (pH = 7.4): 1.7798766
• Log P: 1.7833444
• Molar Refractivity: 90.0273 cm^3
• Polarizability: 32.789864 Å^3
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds