potassium 3-benzyl-7-ethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-ide

• ChemBase ID: 251261
• Molecular Formular: C14H13KN4O2
• Molecular Mass: 308.37692
• Monoisotopic Mass: 308.06755736
• SMILES: c12n(c(=O)[n-]c(=O)c1n(cn2)CC)Cc1ccccc1.[K+]
• Canonical SMILES: CCn1cnc2c1c(=O)[n-]c(=O)n2Cc1ccccc1.[K+]
• InChI: InChI=1S/C14H14N4O2.K/c1-2-17-9-15-12-11(17)13(19)16-14(20)18(12)8-10-6-4-3-5-7-10;/h3-7,9H,2,8H2,1H3,(H,16,19,20);/q;+1/p-1
• InChIKey: RVJNTHTVKOYDGE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3-benzyl-7-ethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-ide
• IUPAC Traditional name: potassium 3-benzyl-7-ethyl-2,6-dioxo-1H-purin-1-ide
• Synonyms: potassium 3-benzyl-7-ethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-ide

Database IDs

• PubChem SID: 164307171
• PubChem CID: 23678900

CALCULATED PROPERTIES

• Acid pKa: 9.255215
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3118838
• LogD (pH = 7.4): 1.306009
• Log P: 1.3119594
• Molar Refractivity: 73.4957 cm^3
• Polarizability: 27.086266 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%