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108391-99-7 molecular structure
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[(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 and InChIs

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

Cite this record

CBID:133440 http://www.chembase.cn/molecule-133440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
108391-99-7
MDL Number
MFCD00057555
PubChem SID
162227717
24900610
PubChem CID
16220062

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T9885 external link Add to cart Please log in.
Data Source Data ID
PubChem 16220062 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4604342  H Acceptors
H Donor LogD (pH = 5.5) -5.1546926 
LogD (pH = 7.4) -6.0715504  Log P -2.7449744 
Molar Refractivity 53.1471 cm3 Polarizability 22.02979 Å3
Polar Surface Area 147.68 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95-97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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