Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01729"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the inositol phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.
Inositol Phosphates
Organic Compounds
Organooxygen Compounds
Alcohols and Polyols
Cyclic Alcohols and Derivatives
Cyclohexanols
Organophosphate Esters
Organic Phosphoric Acids
1,2-Diols
Polyamines
cyclohexanol
phosphoric acid ester
organic phosphate
polyol
1,2-diol
secondary alcohol
polyamine
logP
-0.86
ALOGPS
logS
-1.4
ALOGPS
Water Solubility
1.48e+01 g/l
ALOGPS
logP
-4.2
ChemAxon
IUPAC Name
{[(1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
ChemAxon
Traditional IUPAC Name
[(1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid
ChemAxon
Molecular Weight
420.0956
ChemAxon
Monoisotopic Weight
419.962379346
ChemAxon
SMILES
O[C@@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O
ChemAxon
Molecular Formula
C6H15O15P3
ChemAxon
InChI
InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1
ChemAxon
InChIKey
InChIKey=MMWCIQZXVOZEGG-MLQGYMEPSA-N
ChemAxon
Polar Surface Area (PSA)
260.97
ChemAxon
Refractivity
68.39
ChemAxon
Polarizability
29.69
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
12
ChemAxon
H Bond Donor Count
9
ChemAxon
pKa (strongest acidic)
0.54
ChemAxon
pKa (strongest basic)
-3.7
ChemAxon
Physiological Charge
-6
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
0
ChemAxon
PubChem Compound
439455
PubChem Substance
46506250
ChemSpider
784
PDB
I3S
"
|
| rdfs:label |
"(1s,3s,4s)-1,3,4-Triphospho-Myo-Inositol"
|
| owl:sameAs | |
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object