4-(9H-purin-6-ylsulfanyl)but-2-yn-1-ol

• ChemBase ID: 220347
• Molecular Formular: C9H8N4OS
• Molecular Mass: 220.25102
• Monoisotopic Mass: 220.0418819
• SMILES: c12c([nH]cn1)ncnc2SCC#CCO
• Canonical SMILES: OCC#CCSc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C9H8N4OS/c14-3-1-2-4-15-9-7-8(11-5-10-7)12-6-13-9/h5-6,14H,3-4H2,(H,10,11,12,13)
• InChIKey: SGTPHYCOZVQUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(9H-purin-6-ylsulfanyl)but-2-yn-1-ol
• IUPAC Traditional name: 4-(9H-purin-6-ylsulfanyl)but-2-yn-1-ol

Database IDs

• PubChem SID: 164276257
• PubChem CID: 15944432

CALCULATED PROPERTIES

• Acid pKa: 9.907129
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.555916
• LogD (pH = 7.4): 0.603567
• Log P: 0.60609436
• Molar Refractivity: 59.5627 cm^3
• Polarizability: 22.183126 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds