4-amino-7H-pyrrolo[2,3-d]pyrimidine-2-thiol

• ChemBase ID: 64545
• Molecular Formular: C6H6N4S
• Molecular Mass: 166.20364
• Monoisotopic Mass: 166.03131721
• SMILES: n1c2c(c(nc1S)N)cc[nH]2
• Canonical SMILES: Sc1nc(N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C6H6N4S/c7-4-3-1-2-8-5(3)10-6(11)9-4/h1-2H,(H4,7,8,9,10,11)
• InChIKey: YZMVHADJFGBNBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-7H-pyrrolo[2,3-d]pyrimidine-2-thiol
• IUPAC Traditional name: 4-amino-7H-pyrrolo[2,3-d]pyrimidine-2-thiol
• Synonyms: 4-Amino-7H-pyrrolo[2,3-d]pyrimidine-2-thiol

Database IDs

• CAS Number: 98198-24-4
• MDL Number: MFCD09751336
• PubChem SID: 162030284
• PubChem CID: 11240689

CALCULATED PROPERTIES

• Acid pKa: 9.644653
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0533605
• LogD (pH = 7.4): 1.0511103
• Log P: 1.0534843
• Molar Refractivity: 46.7311 cm^3
• Polarizability: 17.293324 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%