N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide

• ChemBase ID: 189737
• Molecular Formular: C17H17N5O5
• Molecular Mass: 371.34738
• Monoisotopic Mass: 371.12296867
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1cnc2c1c(=O)n(C)c(=O)n2C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N5O5/c1-20-15-14(16(24)21(2)17(20)25)22(8-19-15)7-13(23)18-6-10-3-4-11-12(5-10)27-9-26-11/h3-5,8H,6-7,9H2,1-2H3,(H,18,23)
• InChIKey: JPTMRBCYBDCYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

Database IDs

• PubChem SID: 164245647
• PubChem CID: 1147740

CALCULATED PROPERTIES

• Acid pKa: 14.32975
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.30322236
• LogD (pH = 7.4): -0.3032223
• Log P: -0.30322224
• Molar Refractivity: 93.0142 cm^3
• Polarizability: 34.939808 Å^3
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds