2,6-diamino-9H-purine-8-thiol

• ChemBase ID: 13906
• Molecular Formular: C5H6N6S
• Molecular Mass: 182.20634
• Monoisotopic Mass: 182.03746522
• SMILES: c12c(c(nc(n2)N)N)nc([nH]1)S
• Canonical SMILES: Nc1nc(N)c2c(n1)[nH]c(n2)S
• InChI: InChI=1S/C5H6N6S/c6-2-1-3(10-4(7)9-2)11-5(12)8-1/h(H6,6,7,8,9,10,11,12)
• InChIKey: VKXYEVRDQVTHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-9H-purine-8-thiol
• IUPAC Traditional name: 2,6-diamino-9H-purine-8-thiol
• Synonyms: 2,6-Diamino-9H-purine-8-thiol

Database IDs

• CAS Number: 462066-71-3
• MDL Number: MFCD01002844
• PubChem SID: 160977213
• PubChem CID: 5355144

CALCULATED PROPERTIES

• Acid pKa: 7.6094837
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.009336406
• LogD (pH = 7.4): -0.19413154
• Log P: 0.09630452
• Molar Refractivity: 48.7288 cm^3
• Polarizability: 17.577799 Å^3
• Polar Surface Area: 106.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%