pteridine-2-thiol

• ChemBase ID: 63920
• Molecular Formular: C6H4N4S
• Molecular Mass: 164.18776
• Monoisotopic Mass: 164.01566715
• SMILES: n1c2c(nccn2)cnc1S
• Canonical SMILES: Sc1ncc2c(n1)nccn2
• InChI: InChI=1S/C6H4N4S/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)
• InChIKey: DAAQPMSPBHQGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pteridine-2-thiol
• IUPAC Traditional name: pteridine-2-thiol
• Synonyms: Pteridine-2-thiol

Database IDs

• CAS Number: 16878-76-5
• MDL Number: MFCD11109360
• PubChem SID: 162029659
• PubChem CID: 14712407

CALCULATED PROPERTIES

• Acid pKa: 8.953891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4723491
• LogD (pH = 7.4): 0.4610547
• Log P: 0.47256577
• Molar Refractivity: 43.6433 cm^3
• Polarizability: 16.684927 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%