2-[(diamino-1,3,5-triazin-2-yl)sulfanyl]ethane-1-sulfonic acid

• ChemBase ID: 166673
• Molecular Formular: C5H9N5O3S2
• Molecular Mass: 251.28666
• Monoisotopic Mass: 251.01468117
• SMILES: n1c(nc(nc1N)SCCS(=O)(=O)O)N
• Canonical SMILES: Nc1nc(SCCS(=O)(=O)O)nc(n1)N
• InChI: InChI=1S/C5H9N5O3S2/c6-3-8-4(7)10-5(9-3)14-1-2-15(11,12)13/h1-2H2,(H,11,12,13)(H4,6,7,8,9,10)
• InChIKey: VOWJSEYJDXBICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(diamino-1,3,5-triazin-2-yl)sulfanyl]ethane-1-sulfonic acid
• IUPAC Traditional name: 2-[(diamino-1,3,5-triazin-2-yl)sulfanyl]ethanesulfonic acid
• Synonyms: 2-(4,6-Diamino-1,3,5-triazin-2-yl)sulfanylethanesulfonic Acid

Database IDs

• PubChem SID: 162260806
• PubChem CID: 71315820

CALCULATED PROPERTIES

• Acid pKa: -1.7694429
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.1912534
• LogD (pH = 7.4): -2.768012
• Log P: -3.5109034
• Molar Refractivity: 59.4088 cm^3
• Polarizability: 21.584234 Å^3
• Polar Surface Area: 145.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: 295-298°C(dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D416770

2-(4,6-Diamino-1,3,5-triazin-2-yl)sulfanylethanesulfonic acid is an impurity of Mesna (M225750).