(triaminopyrimidin-4-yl)oxidanesulfonic acid

• ChemBase ID: 171399
• Molecular Formular: C4H7N5O4S
• Molecular Mass: 221.19448
• Monoisotopic Mass: 221.02187473
• SMILES: n1c(nc(c(c1OS(=O)(=O)O)N)N)N
• Canonical SMILES: Nc1nc(N)c(c(n1)OS(=O)(=O)O)N
• InChI: InChI=1S/C4H7N5O4S/c5-1-2(6)8-4(7)9-3(1)13-14(10,11)12/h5H2,(H,10,11,12)(H4,6,7,8,9)
• InChIKey: DJUGBKWOBAOTFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (triaminopyrimidin-4-yl)oxidanesulfonic acid
• IUPAC Traditional name: (triaminopyrimidin-4-yl)oxidanesulfonic acid
• Synonyms: 2,5,6-Triamino-4-(hydrogen sulfate)4-pyrimidinol.; 6-Hydroxy 2,4,5-Triaminopyrimidine Sulfate

Database IDs

• CAS Number: 1603-02-7
• PubChem SID: 164227309
• PubChem CID: 74142

CALCULATED PROPERTIES

• Acid pKa: -4.8037124
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.3587294
• LogD (pH = 7.4): -3.773965
• Log P: -4.5018687
• Molar Refractivity: 49.3692 cm^3
• Polarizability: 17.661352 Å^3
• Polar Surface Area: 167.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Aqueous Base
• Apperance: Pale Yellow Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Refrigerator