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

• ChemBase ID: 190830
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)NCCO)CCCc1ccccc1
• Canonical SMILES: OCCNc1nc2c(n1CCCc1ccccc1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C18H23N5O3/c1-21-15-14(16(25)22(2)18(21)26)23(17(20-15)19-10-12-24)11-6-9-13-7-4-3-5-8-13/h3-5,7-8,24H,6,9-12H2,1-2H3,(H,19,20)
• InChIKey: JFDUQJMTVIZUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246740
• PubChem CID: 3148885

CALCULATED PROPERTIES

• Acid pKa: 15.5834675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3789818
• LogD (pH = 7.4): 1.3789835
• Log P: 1.3789835
• Molar Refractivity: 99.7592 cm^3
• Polarizability: 36.432484 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds