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

• ChemBase ID: 190388
• Molecular Formular: C13H19N5O3
• Molecular Mass: 293.32166
• Monoisotopic Mass: 293.14878949
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)NCCO)C/C=C/C
• Canonical SMILES: OCCNc1nc2c(n1C/C=C/C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C13H19N5O3/c1-4-5-7-18-9-10(15-12(18)14-6-8-19)16(2)13(21)17(3)11(9)20/h4-5,19H,6-8H2,1-3H3,(H,14,15)/b5-4+
• InChIKey: RASAOWFNMQFJFL-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246298
• PubChem CID: 5918014

CALCULATED PROPERTIES

• Acid pKa: 15.5834675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.039163835
• LogD (pH = 7.4): 0.039165325
• Log P: 0.039165348
• Molar Refractivity: 80.6268 cm^3
• Polarizability: 28.646646 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds