1-benzyl-8-[(2-methoxyethyl)amino]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 188284
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c12c(c(=O)n(c(=O)n2C)Cc2ccccc2)n(c(n1)NCCOC)C
• Canonical SMILES: COCCNc1nc2c(n1C)c(=O)n(c(=O)n2C)Cc1ccccc1
• InChI: InChI=1S/C17H21N5O3/c1-20-13-14(19-16(20)18-9-10-25-3)21(2)17(24)22(15(13)23)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19)
• InChIKey: OZEWKYUJQWERGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-8-[(2-methoxyethyl)amino]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1-benzyl-8-[(2-methoxyethyl)amino]-3,7-dimethylpurine-2,6-dione

Database IDs

• PubChem SID: 164244194
• PubChem CID: 4416872

CALCULATED PROPERTIES

• Acid pKa: 19.107925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2888784
• LogD (pH = 7.4): 1.2888801
• Log P: 1.2888801
• Molar Refractivity: 95.1544 cm^3
• Polarizability: 34.74115 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds