8-(dimethylamino)-3-methyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 180863
• Molecular Formular: C13H21N5O2
• Molecular Mass: 279.33814
• Monoisotopic Mass: 279.16952494
• SMILES: c12c(n(c(n1)N(C)C)CCC(C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CC(CCn1c(nc2c1c(=O)[nH]c(=O)n2C)N(C)C)C
• InChI: InChI=1S/C13H21N5O2/c1-8(2)6-7-18-9-10(14-12(18)16(3)4)17(5)13(20)15-11(9)19/h8H,6-7H2,1-5H3,(H,15,19,20)
• InChIKey: WNCWKFRPEYCECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236773
• PubChem CID: 747383

CALCULATED PROPERTIES

• Acid pKa: 9.490386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6338462
• LogD (pH = 7.4): 1.6304178
• Log P: 1.6338903
• Molar Refractivity: 77.2586 cm^3
• Polarizability: 28.150944 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