8-[(3-methoxypropyl)amino]-3-methyl-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 192424
• Molecular Formular: C14H21N5O3
• Molecular Mass: 307.34824
• Monoisotopic Mass: 307.16443956
• SMILES: c12c(n(c(n1)NCCCOC)CC(=C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: COCCCNc1nc2c(n1CC(=C)C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C14H21N5O3/c1-9(2)8-19-10-11(18(3)14(21)17-12(10)20)16-13(19)15-6-5-7-22-4/h1,5-8H2,2-4H3,(H,15,16)(H,17,20,21)
• InChIKey: OEHUEFKIUAAQES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3-methoxypropyl)amino]-3-methyl-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-[(3-methoxypropyl)amino]-3-methyl-7-(2-methylprop-2-en-1-yl)-1H-purine-2,6-dione

Database IDs

• PubChem SID: 164248334
• PubChem CID: 3151074

CALCULATED PROPERTIES

• Acid pKa: 9.488213
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.37525606
• LogD (pH = 7.4): 0.37181196
• Log P: 0.3753018
• Molar Refractivity: 83.9552 cm^3
• Polarizability: 30.542294 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds