6-amino-5-nitropyrimidine-4-thiol

• ChemBase ID: 113598
• Molecular Formular: C4H4N4O2S
• Molecular Mass: 172.16516
• Monoisotopic Mass: 172.00549639
• SMILES: [N+](=O)(c1c(ncnc1N)S)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(N)ncnc1S
• InChI: InChI=1S/C4H4N4O2S/c5-3-2(8(9)10)4(11)7-1-6-3/h1H,(H3,5,6,7,11)
• InChIKey: GBZNXKPARWLUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-nitropyrimidine-4-thiol
• IUPAC Traditional name: 6-amino-5-nitropyrimidine-4-thiol
• Synonyms: 6-amino-5-nitropyrimidine-4-thiol

Database IDs

• MDL Number: MFCD04971632
• PubChem SID: 162100526
• PubChem CID: 2770931

CALCULATED PROPERTIES

• Acid pKa: 6.292223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0305614
• LogD (pH = 7.4): 0.12286751
• Log P: 1.0929159
• Molar Refractivity: 43.3842 cm^3
• Polarizability: 14.780925 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.088

Product Information

• Purity: 95%