8-(ethylamino)-1,3-dimethyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 190935
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)NCC)CCC(C)C
• Canonical SMILES: CCNc1nc2c(n1CCC(C)C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C14H23N5O2/c1-6-15-13-16-11-10(19(13)8-7-9(2)3)12(20)18(5)14(21)17(11)4/h9H,6-8H2,1-5H3,(H,15,16)
• InChIKey: WFYFUWNCPABUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(ethylamino)-1,3-dimethyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-(ethylamino)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione

Database IDs

• PubChem SID: 164246845
• PubChem CID: 700107

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5791069
• LogD (pH = 7.4): 1.5791086
• Log P: 1.5791086
• Molar Refractivity: 82.6691 cm^3
• Polarizability: 29.981161 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds