7-ethyl-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 200551
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)NCC(c1ccccc1)O)CC
• Canonical SMILES: CCn1c(NCC(c2ccccc2)O)nc2c1c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C17H21N5O3/c1-4-22-13-14(20(2)17(25)21(3)15(13)24)19-16(22)18-10-12(23)11-8-6-5-7-9-11/h5-9,12,23H,4,10H2,1-3H3,(H,18,19)
• InChIKey: BMADQAUGPJFBPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256461
• PubChem CID: 5238159

CALCULATED PROPERTIES

• Acid pKa: 14.101797
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.062327
• LogD (pH = 7.4): 1.0623286
• Log P: 1.0623287
• Molar Refractivity: 94.822 cm^3
• Polarizability: 34.668957 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds