N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide

• ChemBase ID: 128465
• Molecular Formular: C27H29N5O5
• Molecular Mass: 503.54966
• Monoisotopic Mass: 503.21686905
• SMILES: CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C27H29N5O5/c1-4-14-31-25-23(26(35)32(15-5-2)27(31)36)29-24(30-25)19-8-12-21(13-9-19)37-16-22(34)28-20-10-6-18(7-11-20)17(3)33/h6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30)
• InChIKey: ZKUCFFYOQOJLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide
• IUPAC Traditional name: N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
• Synonyms: MRS 1706; MRS-1706

Database IDs

• CAS Number: 264622-53-9
• PubChem SID: 162222772
• PubChem CID: 5139184
• Wikipedia Title: MRS-1706

CALCULATED PROPERTIES

• Acid pKa: 7.209854
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3190181
• LogD (pH = 7.4): 2.995431
• Log P: 3.3263707
• Molar Refractivity: 149.8092 cm^3
• Polarizability: 52.520767 Å^3
• Polar Surface Area: 124.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false