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

• ChemBase ID: 193764
• Molecular Formular: C12H15N7O2
• Molecular Mass: 289.2932
• Monoisotopic Mass: 289.12872276
• SMILES: c12c(c(=O)[nH]c(=O)n1C)[nH]c(n2)NCCCn1cncc1
• Canonical SMILES: O=c1[nH]c(=O)n(c2c1[nH]c(n2)NCCCn1cncc1)C
• InChI: InChI=1S/C12H15N7O2/c1-18-9-8(10(20)17-12(18)21)15-11(16-9)14-3-2-5-19-6-4-13-7-19/h4,6-7H,2-3,5H2,1H3,(H2,14,15,16)(H,17,20,21)
• InChIKey: VRZBFQIQVLEXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249674
• PubChem CID: 3263247

CALCULATED PROPERTIES

• Acid pKa: 8.193234
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4020694
• LogD (pH = 7.4): -0.9847891
• Log P: -1.0292827
• Molar Refractivity: 76.5108 cm^3
• Polarizability: 27.272566 Å^3
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds