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

• ChemBase ID: 190530
• Molecular Formular: C13H21N5O2
• Molecular Mass: 279.33814
• Monoisotopic Mass: 279.16952494
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)NC)CCC(C)C
• Canonical SMILES: CNc1nc2c(n1CCC(C)C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C13H21N5O2/c1-8(2)6-7-18-9-10(15-12(18)14-3)16(4)13(20)17(5)11(9)19/h8H,6-7H2,1-5H3,(H,14,15)
• InChIKey: HQTWCRWDUKYYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246440
• PubChem CID: 784003

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2222989
• LogD (pH = 7.4): 1.2223006
• Log P: 1.2223006
• Molar Refractivity: 77.9205 cm^3
• Polarizability: 28.151169 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds