4,6-diaminopyrimidine-2-thiol

• ChemBase ID: 85355
• Molecular Formular: C4H6N4S
• Molecular Mass: 142.18224
• Monoisotopic Mass: 142.03131721
• SMILES: n1c(cc(nc1S)N)N
• Canonical SMILES: Nc1cc(N)nc(n1)S
• InChI: InChI=1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)
• InChIKey: QCAWOHUJKPKOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diaminopyrimidine-2-thiol
• IUPAC Traditional name: 4,6-diaminopyrimidine-2-thiol
• Synonyms: 4,6-Diamino-2(1H)-pyrimidinethione; 4,6-Diamino-2-pyrimidinethiol; 2-Mercapto-4,6-diaminopyrimidine; 2-Thio-6-aminocytosine; 4,6-Diamino-1,2-dihydro-2-thioxopyrimidine; 4,6-Diamino-1H-pyrimidine-2-thione; 4,6-Diamino-2-mercaptopyrimidine; NSC 1586; NSC 680831; 4,6-Diamino-2-thiopyrimidine; 4,6-diaminopyrimidine-2-thiol

Database IDs

• CAS Number: 1004-39-3
• MDL Number: MFCD00006078
• PubChem SID: 162072471
• PubChem CID: 1201482

CALCULATED PROPERTIES

• Acid pKa: 9.143405
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.35235053
• LogD (pH = 7.4): 0.34531
• Log P: 0.35279182
• Molar Refractivity: 40.7059 cm^3
• Polarizability: 13.914099 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Brown-Grey Solid

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - D416860

2-Thioadenosine derivatives have been known to exhibit several pharmacological activities such as platelet aggregation inhibition and coronary vasodilation.

REFERENCES

• Kikugawa, K., et al.: Chem. Pharm. Bull., 25(7)
• 1811 (1977)