1,3-dimethyl-7-(2-methylprop-2-en-1-yl)-8-(pyrrolidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 188954
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: c12c(n(c(n1)N1CCCC1)CC(=C)C)c(=O)n(c(=O)n2C)C
• Canonical SMILES: CC(=C)Cn1c(nc2c1c(=O)n(c(=O)n2C)C)N1CCCC1
• InChI: InChI=1S/C15H21N5O2/c1-10(2)9-20-11-12(16-14(20)19-7-5-6-8-19)17(3)15(22)18(4)13(11)21/h1,5-9H2,2-4H3
• InChIKey: RPEHFRKRLKPJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-7-(2-methylprop-2-en-1-yl)-8-(pyrrolidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,3-dimethyl-7-(2-methylprop-2-en-1-yl)-8-(pyrrolidin-1-yl)purine-2,6-dione

Database IDs

• PubChem SID: 164244864
• PubChem CID: 719352

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6270566
• LogD (pH = 7.4): 1.6270568
• Log P: 1.6270568
• Molar Refractivity: 84.7188 cm^3
• Polarizability: 30.925798 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds