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136632-28-5 molecular structure
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dipotassium [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl phosphate

ChemBase ID: 308892
Molecular Formular: C12H21K2O14P
Molecular Mass: 498.457101
Monoisotopic Mass: 497.99430534
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+].[K+]
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@H]2O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O.[K+].[K+]
InChI:
InChI=1S/C12H23O14P.2K/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22;;/h3-19H,1-2H2,(H2,20,21,22);;/q;2*+1/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12-;;/m1../s1
InChIKey:
YKCUKYNZTFYPHM-CTDSUHBFSA-L

Cite this record

CBID:308892 http://www.chembase.cn/molecule-308892.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dipotassium [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl phosphate
IUPAC Traditional name
dipotassium [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl phosphate
Synonyms
TREHALOSE 6-PHOSPHATE DIPOTASSIUM SALT
CAS Number
136632-28-5

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 13  H Donor
LogD (pH = 5.5) -7.268887  LogD (pH = 7.4) -8.359058 
Log P -4.826941  Molar Refractivity 76.9662 cm3
Polarizability 33.349773 Å3 Polar Surface Area 241.72 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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