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

• ChemBase ID: 10944
• Molecular Formular: C5H5N5S
• Molecular Mass: 167.1917
• Monoisotopic Mass: 167.02656619
• SMILES: [nH]1c2c(nc1S)c(ncn2)N
• Canonical SMILES: Sc1nc2c([nH]1)ncnc2N
• InChI: InChI=1S/C5H5N5S/c6-3-2-4(8-1-7-3)10-5(11)9-2/h1H,(H4,6,7,8,9,10,11)
• InChIKey: BHVOFCPOXNYVCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-9H-purine-8-thiol
• IUPAC Traditional name: 6-amino-9H-purine-8-thiol
• Synonyms: 6-Aminopurine-8(9H)-thione; 6-Aminopurine-8-thiol; 8-Mercaptoadenine; 8-Mercaptoadine; Meradin; Meradine; 6-Aminopurine-8(9H)-thione

Database IDs

• CAS Number: 7390-62-7
• MDL Number: MFCD00127786
• PubChem SID: 160974251
• PubChem CID: 5354970

CALCULATED PROPERTIES

• Acid pKa: 7.5995703
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.09111988
• LogD (pH = 7.4): -0.026037086
• Log P: 0.24644445
• Molar Refractivity: 44.0824 cm^3
• Polarizability: 16.424889 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - M225150

Irritant.