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

• ChemBase ID: 78065
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: [nH]1ccc2c1nc([nH]c2=O)SC
• Canonical SMILES: CSc1[nH]c(=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)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(methylsulfanyl)-3H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• Synonyms: 3,7-Dihydro-2-(methylsulphanyl)-4H-pyrrolo[2,3-d]pyrimidin-4-one; 3,7-Dihydro-2-(methylthio)-4H-pyrrolo[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD12196501
• PubChem SID: 162042897
• PubChem CID: 276402

CALCULATED PROPERTIES

• Acid pKa: 8.818125
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.314912
• LogD (pH = 7.4): 1.3066773
• Log P: 1.3165363
• Molar Refractivity: 49.3213 cm^3
• Polarizability: 17.665411 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant