3,8-bis[(2E)-but-2-en-1-yl]-1-methyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase ID: 222759
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c12c(n3c(n1)N(CC3)C/C=C/C)c(=O)n(c(=O)n2C)C/C=C/C
• Canonical SMILES: C/C=C/CN1CCn2c1nc1c2c(=O)n(c(=O)n1C)C/C=C/C
• InChI: InChI=1S/C16H21N5O2/c1-4-6-8-19-10-11-20-12-13(17-15(19)20)18(3)16(23)21(14(12)22)9-7-5-2/h4-7H,8-11H2,1-3H3/b6-4+,7-5+
• InChIKey: PQCLUXROBSBPIN-YDFGWWAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8-bis[(2E)-but-2-en-1-yl]-1-methyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC Traditional name: 3,8-bis[(2E)-but-2-en-1-yl]-1-methyl-6H,7H-imidazo[1,2-g]purine-2,4-dione

Database IDs

• PubChem SID: 164278669
• PubChem CID: 45490454

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3108928
• LogD (pH = 7.4): 2.310893
• Log P: 2.310893
• Molar Refractivity: 91.4365 cm^3
• Polarizability: 32.434444 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds