1,3-dimethyl-8-(methylamino)-7-(3-phenylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 190128
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)NC)CCCc1ccccc1
• Canonical SMILES: CNc1nc2c(n1CCCc1ccccc1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C17H21N5O2/c1-18-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,18,19)
• InChIKey: FLZPDVHRJDIJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246038
• PubChem CID: 783993

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0690837
• LogD (pH = 7.4): 2.0690856
• Log P: 2.0690856
• Molar Refractivity: 93.4669 cm^3
• Polarizability: 33.947147 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