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20298-97-9 molecular structure
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{[(1R,2s,3S,4R,5s,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

ChemBase ID: 154490
Molecular Formular: C6H17O21P5
Molecular Mass: 580.055385
Monoisotopic Mass: 579.89504071
SMILES and InChIs

SMILES:
[C@H]1([C@H]([C@@H]([C@@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
Canonical SMILES:
O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
InChI:
InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4+,5-,6+
InChIKey:
CTPQAXVNYGZUAJ-QWBQGLJISA-N

Cite this record

CBID:154490 http://www.chembase.cn/molecule-154490.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(1R,2s,3S,4R,5s,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
IUPAC Traditional name
[(1R,2s,3S,4R,5s,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxyphosphonic acid
Synonyms
myo-Inositol 1,2,3,4,6-pentakis-phosphate
CAS Number
20298-97-9
PubChem SID
162248629
PubChem CID
439468

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
93987 external link Add to cart Please log in.
Data Source Data ID
PubChem 439468 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.18812706  H Acceptors 16 
H Donor 11  LogD (pH = 5.5) -14.501955 
LogD (pH = 7.4) -19.744932  Log P -4.39984 
Molar Refractivity 90.1395 cm3 Polarizability 38.50862 Å3
Polar Surface Area 354.03 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥85% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C6H17O21P5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 93987 external link
Biochem/physiol Actions
Intermediate in inositol phosphate metabolism. Inositides have an important impact on diverse areas of cellular regulation1.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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