6-phenyl-2-sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-ol

• ChemBase ID: 53309
• Molecular Formular: C12H9N3OS
• Molecular Mass: 243.28436
• Monoisotopic Mass: 243.04663292
• SMILES: c1(nc(c2c(n1)cc([nH]2)c1ccccc1)O)S
• Canonical SMILES: Sc1nc2cc([nH]c2c(n1)O)c1ccccc1
• InChI: InChI=1S/C12H9N3OS/c16-11-10-9(14-12(17)15-11)6-8(13-10)7-4-2-1-3-5-7/h1-6,13H,(H2,14,15,16,17)
• InChIKey: LZZXYDOPESJDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-2-sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-ol
• IUPAC Traditional name: 6-phenyl-2-sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-ol
• Synonyms: 2-Mercapto-6-phenyl-5H-pyrrolo-[3,2-d]pyrimidin-4-ol

Database IDs

• CAS Number: 237435-30-2
• MDL Number: MFCD17011876
• PubChem SID: 162058072
• PubChem CID: 10752739

CALCULATED PROPERTIES

• Acid pKa: 9.781132
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1644375
• LogD (pH = 7.4): 3.162728
• Log P: 3.1644597
• Molar Refractivity: 68.7007 cm^3
• Polarizability: 28.431236 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%