7-[(2E)-but-2-en-1-yl]-8-(ethylamino)-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 190052
• Molecular Formular: C12H17N5O2
• Molecular Mass: 263.29568
• Monoisotopic Mass: 263.13822481
• SMILES: c12nc(n(c1c(=O)[nH]c(=O)n2C)C/C=C/C)NCC
• Canonical SMILES: CCNc1nc2c(n1C/C=C/C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C12H17N5O2/c1-4-6-7-17-8-9(14-11(17)13-5-2)16(3)12(19)15-10(8)18/h4,6H,5,7H2,1-3H3,(H,13,14)(H,15,18,19)/b6-4+
• InChIKey: XAIQJAOSXDAKFQ-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245962
• PubChem CID: 5742115

CALCULATED PROPERTIES

• Acid pKa: 9.488727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86235356
• LogD (pH = 7.4): 0.8589135
• Log P: 0.8623992
• Molar Refractivity: 74.1864 cm^3
• Polarizability: 26.149712 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds