4,6-diamino-5-nitrosopyrimidine-2-thiol

• ChemBase ID: 108845
• Molecular Formular: C4H5N5OS
• Molecular Mass: 171.1804
• Monoisotopic Mass: 171.02148081
• SMILES: Nc1nc(S)nc(N)c1N=O
• Canonical SMILES: O=Nc1c(N)nc(nc1N)S
• InChI: InChI=1S/C4H5N5OS/c5-2-1(9-10)3(6)8-4(11)7-2/h(H5,5,6,7,8,11)
• InChIKey: QGJPVLXLKRTDOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diamino-5-nitrosopyrimidine-2-thiol
• IUPAC Traditional name: 4,6-diamino-5-nitrosopyrimidine-2-thiol
• Synonyms: 4,6-DIAMINO-5-NITROSO-2-THIOPYRIMIDINE

Database IDs

• PubChem SID: 162106238
• PubChem CID: 3005150

CALCULATED PROPERTIES

• Acid pKa: 8.595161
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7301382
• LogD (pH = 7.4): 1.7046757
• Log P: 1.7304999
• Molar Refractivity: 46.2793 cm^3
• Polarizability: 15.044317 Å^3
• Polar Surface Area: 107.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208961

MP Biomedicals Rare Chemical collection