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2152-75-2 molecular structure
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{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

ChemBase ID: 133530
Molecular Formular: C6H14NO8P
Molecular Mass: 259.151021
Monoisotopic Mass: 259.04570304
SMILES and InChIs

SMILES:
C(C1C(C(C(C(O1)OP(=O)(O)O)N)O)O)O
Canonical SMILES:
OCC1OC(OP(=O)(O)O)C(C(C1O)O)N
InChI:
InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)
InChIKey:
YMJBYRVFGYXULK-UHFFFAOYSA-N

Cite this record

CBID:133530 http://www.chembase.cn/molecule-133530.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid
IUPAC Traditional name
glucosamine 1-phosphate
Synonyms
α-D-Glucosamine 1-phosphate
CAS Number
2152-75-2
MDL Number
MFCD00070181
PubChem SID
24895380
162227807
PubChem CID
740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G9753 external link Add to cart Please log in.
Data Source Data ID
PubChem 740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1788105  H Acceptors
H Donor LogD (pH = 5.5) -4.2445183 
LogD (pH = 7.4) -5.353493  Log P -4.1756177 
Molar Refractivity 48.4538 cm3 Polarizability 20.562544 Å3
Polar Surface Area 162.7 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Quality Level
PREMIUM expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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