6-amino-2-sulfanylpyrimidin-4-ol

• ChemBase ID: 67896
• Molecular Formular: C4H5N3OS
• Molecular Mass: 143.167
• Monoisotopic Mass: 143.0153328
• SMILES: c1(nc(cc(n1)N)O)S
• Canonical SMILES: Nc1cc(O)nc(n1)S
• InChI: InChI=1S/C4H5N3OS/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)
• InChIKey: YFYYRKDBDBILSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-sulfanylpyrimidin-4-ol
• IUPAC Traditional name: 6-amino-2-sulfanylpyrimidin-4-ol
• Synonyms: 6-Amino-4-hydroxy-2-mercaptopyrimidine; 6-amino-2-mercaptopyrimidin-4-ol; 6-amino-2-mercapto-pyrimidin-4-ol; 6-Amino-2-thiouracil; 4-Amino-6-hydroxy-2-mercaptopyrimidine monohydrate; 4-氨基-6-羟基-2-巯基嘧啶 单水合物

Database IDs

• CAS Number: 65802-56-4; 1004-40-6
• EC Number: 213-722-8
• MDL Number: MFCD00150556
• Beilstein Number: 5795441
• PubChem SID: 162033631
• PubChem CID: 1201441

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.8776895
• LogD (pH = 7.4): 0.8508127
• Log P: 0.87815243
• Molar Refractivity: 37.9864 cm^3
• Polarizability: 13.414263 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 8.574392
• H Acceptors: 4
• H Donor: 3

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: YQ8817000
• TSCA Listed: false; 是

Product Information

• Purity: 95+%; 97%; 98+%