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

• ChemBase ID: 190755
• Molecular Formular: C14H17N5O4
• Molecular Mass: 319.31588
• Monoisotopic Mass: 319.12805405
• SMILES: c12nc(n(c1c(=O)[nH]c(=O)n2C)CCOC)NCc1occc1
• Canonical SMILES: COCCn1c(NCc2ccco2)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C14H17N5O4/c1-18-11-10(12(20)17-14(18)21)19(5-7-22-2)13(16-11)15-8-9-4-3-6-23-9/h3-4,6H,5,7-8H2,1-2H3,(H,15,16)(H,17,20,21)
• InChIKey: GXFBVKSUKBWLHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246665
• PubChem CID: 3148884

CALCULATED PROPERTIES

• Acid pKa: 9.487983
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12540506
• LogD (pH = 7.4): 0.121959046
• Log P: 0.12545073
• Molar Refractivity: 82.6486 cm^3
• Polarizability: 29.886915 Å^3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds