4-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamido]benzamide

• ChemBase ID: 191666
• Molecular Formular: C16H16N6O4
• Molecular Mass: 356.33604
• Monoisotopic Mass: 356.12330302
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(Cn1cnc2c1c(=O)n(C)c(=O)n2C)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C16H16N6O4/c1-20-14-12(15(25)21(2)16(20)26)22(8-18-14)7-11(23)19-10-5-3-9(4-6-10)13(17)24/h3-6,8H,7H2,1-2H3,(H2,17,24)(H,19,23)
• InChIKey: HSRZBASZZKIRGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamido]benzamide
• IUPAC Traditional name: 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamido]benzamide

Database IDs

• PubChem SID: 164247576
• PubChem CID: 1010652

CALCULATED PROPERTIES

• Acid pKa: 12.83268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7827203
• LogD (pH = 7.4): -0.7827215
• Log P: -0.7827201
• Molar Refractivity: 93.2715 cm^3
• Polarizability: 33.4532 Å^3
• Polar Surface Area: 130.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds