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

• ChemBase ID: 194757
• Molecular Formular: C14H23N5O3
• Molecular Mass: 309.36412
• Monoisotopic Mass: 309.18008962
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)NCCO)CCC(C)C
• Canonical SMILES: OCCNc1nc2c(n1CCC(C)C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C14H23N5O3/c1-9(2)5-7-19-10-11(16-13(19)15-6-8-20)17(3)14(22)18(4)12(10)21/h9,20H,5-8H2,1-4H3,(H,15,16)
• InChIKey: BCSQUJYENGABAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250667
• PubChem CID: 2989650

CALCULATED PROPERTIES

• Acid pKa: 15.5834675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.532197
• LogD (pH = 7.4): 0.5321986
• Log P: 0.53219867
• Molar Refractivity: 84.2128 cm^3
• Polarizability: 30.646957 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds