6-amino-9-benzyl-9H-purine-8-thiol

• ChemBase ID: 113405
• Molecular Formular: C12H11N5S
• Molecular Mass: 257.31424
• Monoisotopic Mass: 257.07351638
• SMILES: n1(c(nc2c1ncnc2N)S)Cc1ccccc1
• Canonical SMILES: Nc1ncnc2c1nc(n2Cc1ccccc1)S
• InChI: InChI=1S/C12H11N5S/c13-10-9-11(15-7-14-10)17(12(18)16-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,18)(H2,13,14,15)
• InChIKey: DFNICJVBWCXEOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-9-benzyl-9H-purine-8-thiol
• IUPAC Traditional name: 6-amino-9-benzylpurine-8-thiol
• Synonyms: 6-Amino-9-benzyl-9H-purine-8-thiol

Database IDs

• MDL Number: MFCD03448675
• PubChem SID: 162098387
• PubChem CID: 752212

CALCULATED PROPERTIES

• Acid pKa: 7.9494176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0925226
• LogD (pH = 7.4): 2.0896895
• Log P: 2.1945937
• Molar Refractivity: 73.5917 cm^3
• Polarizability: 27.754612 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.28006

Product Information

• Purity: 95+%