[(3,4,5,6-tetrahydroxythian-2-yl)methoxy]phosphonic acid amine

• ChemBase ID: 133440
• Molecular Formular: C6H16NO8PS
• Molecular Mass: 293.231901
• Monoisotopic Mass: 293.03342411
• SMILES: C(C1C(C(C(C(S1)O)O)O)O)OP(=O)(O)O.N
• Canonical SMILES: OC1SC(COP(=O)(O)O)C(C(C1O)O)O.N
• InChI: InChI=1S/C6H13O8PS.H3N/c7-3-2(1-14-15(11,12)13)16-6(10)5(9)4(3)8;/h2-10H,1H2,(H2,11,12,13);1H3
• InChIKey: YRYZTTZIXXEIJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4,5,6-tetrahydroxythian-2-yl)methoxy]phosphonic acid amine
• IUPAC Traditional name: (3,4,5,6-tetrahydroxythian-2-yl)methoxyphosphonic acid amine
• Synonyms: 5-Thio-D-glucose 6-phosphate diammonium salt

Database IDs

• CAS Number: 108391-99-7
• MDL Number: MFCD00057555
• PubChem SID: 24900610; 162227717
• PubChem CID: 16220062

CALCULATED PROPERTIES

• Acid pKa: 1.4604342
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -5.1546926
• LogD (pH = 7.4): -6.0715504
• Log P: -2.7449744
• Molar Refractivity: 53.1471 cm^3
• Polarizability: 22.02979 Å^3
• Polar Surface Area: 147.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 95-97%