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

• ChemBase ID: 189840
• Molecular Formular: C14H23N5O3
• Molecular Mass: 309.36412
• Monoisotopic Mass: 309.18008962
• SMILES: c12c(n(c(n1)NCCCO)CCC(C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: OCCCNc1nc2c(n1CCC(C)C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C14H23N5O3/c1-9(2)5-7-19-10-11(16-13(19)15-6-4-8-20)18(3)14(22)17-12(10)21/h9,20H,4-8H2,1-3H3,(H,15,16)(H,17,21,22)
• InChIKey: JFXNSCMREXPXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245750
• PubChem CID: 3148870

CALCULATED PROPERTIES

• Acid pKa: 9.494213
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.36843705
• LogD (pH = 7.4): 0.36504015
• Log P: 0.36848232
• Molar Refractivity: 84.1815 cm^3
• Polarizability: 30.647127 Å^3
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds