2-(3-benzyl-7-ethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid

• ChemBase ID: 232488
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: n1(c2c(c(=O)n(c1=O)CC(=O)O)n(cn2)CC)Cc1ccccc1
• Canonical SMILES: CCn1cnc2c1c(=O)n(c(=O)n2Cc1ccccc1)CC(=O)O
• InChI: InChI=1S/C16H16N4O4/c1-2-18-10-17-14-13(18)15(23)20(9-12(21)22)16(24)19(14)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,21,22)
• InChIKey: FYLYGKGYYBVTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzyl-7-ethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid
• IUPAC Traditional name: (3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetic acid
• Synonyms: (3-benzyl-7-ethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD04621481
• PubChem SID: 164288398
• PubChem CID: 3791920

CALCULATED PROPERTIES

• Acid pKa: 3.4145484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0600682
• LogD (pH = 7.4): -2.385582
• Log P: 1.0136188
• Molar Refractivity: 85.277 cm^3
• Polarizability: 31.63589 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.84

Product Information

• Purity: 95%