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

• ChemBase ID: 193707
• Molecular Formular: C16H21N7O2
• Molecular Mass: 343.38364
• Monoisotopic Mass: 343.17567295
• SMILES: c12c(n(c(n1)NCCCn1cncc1)CC(=C)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CC(=C)Cn1c(NCCCn2cncc2)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C16H21N7O2/c1-11(2)9-23-12-13(21(3)16(25)20-14(12)24)19-15(23)18-5-4-7-22-8-6-17-10-22/h6,8,10H,1,4-5,7,9H2,2-3H3,(H,18,19)(H,20,24,25)
• InChIKey: FAOPOJIKSYTPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-(1H-imidazol-1-yl)propyl]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-(imidazol-1-yl)propyl]amino}-3-methyl-7-(2-methylprop-2-en-1-yl)-1H-purine-2,6-dione

Database IDs

• PubChem SID: 164249617
• PubChem CID: 3582482

CALCULATED PROPERTIES

• Acid pKa: 9.489094
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20367765
• LogD (pH = 7.4): 0.25704914
• Log P: 0.32920423
• Molar Refractivity: 94.8522 cm^3
• Polarizability: 34.32532 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds