8-[(2-aminoethyl)amino]-3-methyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 182596
• Molecular Formular: C13H22N6O2
• Molecular Mass: 294.35278
• Monoisotopic Mass: 294.18042397
• SMILES: c12c(n(c(n1)NCCN)CCC(C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: NCCNc1nc2c(n1CCC(C)C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C13H22N6O2/c1-8(2)4-7-19-9-10(16-12(19)15-6-5-14)18(3)13(21)17-11(9)20/h8H,4-7,14H2,1-3H3,(H,15,16)(H,17,20,21)
• InChIKey: MFACYTMLVQAOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238506
• PubChem CID: 2863268

CALCULATED PROPERTIES

• Acid pKa: 9.248368
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7962952
• LogD (pH = 7.4): -1.9500613
• Log P: -0.5488983
• Molar Refractivity: 80.9736 cm^3
• Polarizability: 29.68057 Å^3
• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds