3-benzyl-7-(furan-2-ylmethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 250446
• Molecular Formular: C17H14N4O3
• Molecular Mass: 322.31806
• Monoisotopic Mass: 322.10659033
• SMILES: c12n(c(=O)[nH]c(=O)c1n(cn2)Cc1occc1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)c2c(n1Cc1ccccc1)ncn2Cc1ccco1
• InChI: InChI=1S/C17H14N4O3/c22-16-14-15(18-11-20(14)10-13-7-4-8-24-13)21(17(23)19-16)9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,19,22,23)
• InChIKey: BRWQTMFMKDSIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-(furan-2-ylmethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-benzyl-7-(furan-2-ylmethyl)-1H-purine-2,6-dione
• Synonyms: 3-benzyl-7-(2-furylmethyl)-3,7-dihydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD07348557
• PubChem SID: 164306356
• PubChem CID: 7063848

CALCULATED PROPERTIES

• Acid pKa: 9.245882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.739794
• LogD (pH = 7.4): 1.7337925
• Log P: 1.7398713
• Molar Refractivity: 86.5506 cm^3
• Polarizability: 32.00151 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.04

Product Information

• Purity: 95%