2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ol

• ChemBase ID: 15526
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: c1(nc2c(c(n1)O)cc[nH]2)SC
• Canonical SMILES: CSc1nc(O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C7H7N3OS/c1-12-7-9-5-4(2-3-8-5)6(11)10-7/h2-3H,1H3,(H2,8,9,10,11)
• InChIKey: YLZXOIATWSHVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ol
• IUPAC Traditional name: 2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ol
• Synonyms: 2-Methylsulphanyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol; 4-Hydroxy-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine; 2-Methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol

Database IDs

• CAS Number: 67831-83-8
• MDL Number: MFCD02668244
• PubChem SID: 160978833
• PubChem CID: 276402

CALCULATED PROPERTIES

• Acid pKa: 12.608622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.11298
• LogD (pH = 7.4): 2.1138413
• Log P: 2.113855
• Molar Refractivity: 48.7607 cm^3
• Polarizability: 18.619997 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296-298°C; 296-298°C(dec)

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%