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

• ChemBase ID: 226684
• Molecular Formular: C11H15N5O2
• Molecular Mass: 249.2691
• Monoisotopic Mass: 249.12257475
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)N)C/C=C/C
• Canonical SMILES: C/C=C/Cn1c(N)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C11H15N5O2/c1-4-5-6-16-7-8(13-10(16)12)14(2)11(18)15(3)9(7)17/h4-5H,6H2,1-3H3,(H2,12,13)/b5-4+
• InChIKey: USUGXAABUHXKIS-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282594
• PubChem CID: 66485158

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42754227
• LogD (pH = 7.4): 0.427563
• Log P: 0.42756328
• Molar Refractivity: 68.8411 cm^3
• Polarizability: 24.322765 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds