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

• ChemBase ID: 184309
• Molecular Formular: C12H17N5O2
• Molecular Mass: 263.29568
• Monoisotopic Mass: 263.13822481
• SMILES: c12c(n(c(n1)N(C)C)C/C=C/C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: C/C=C/Cn1c(nc2c1c(=O)[nH]c(=O)n2C)N(C)C
• InChI: InChI=1S/C12H17N5O2/c1-5-6-7-17-8-9(13-11(17)15(2)3)16(4)12(19)14-10(8)18/h5-6H,7H2,1-4H3,(H,14,18,19)/b6-5+
• InChIKey: FJCMRXQLSSVTPS-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240219
• PubChem CID: 5742118

CALCULATED PROPERTIES

• Acid pKa: 9.484717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1408123
• LogD (pH = 7.4): 1.1373391
• Log P: 1.140857
• Molar Refractivity: 73.6726 cm^3
• Polarizability: 26.149431 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds