Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04300"
| 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
Polyamines
cyclohexanol
phosphoric acid ester
organic phosphate
secondary alcohol
polyamine
logP
-0.45
ALOGPS
logS
-1.6
ALOGPS
Water Solubility
1.15e+01 g/l
ALOGPS
logP
-4.3
ChemAxon
IUPAC Name
{[(1S,2s,3R,4R,5s,6S)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
ChemAxon
Traditional IUPAC Name
[(1S,2s,3R,4R,5s,6S)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid
ChemAxon
Molecular Weight
500.0755
ChemAxon
Monoisotopic Weight
499.928709756
ChemAxon
SMILES
O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
ChemAxon
Molecular Formula
C6H16O18P4
ChemAxon
InChI
InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6+
ChemAxon
InChIKey
InChIKey=ZAWIXNGTTZTBKV-NIPYSYMMSA-N
ChemAxon
Polar Surface Area (PSA)
307.5
ChemAxon
Refractivity
79.27
ChemAxon
Polarizability
34.16
ChemAxon
Rotatable Bond Count
8
ChemAxon
H Bond Acceptor Count
14
ChemAxon
H Bond Donor Count
10
ChemAxon
pKa (strongest acidic)
0.35
ChemAxon
Physiological Charge
-8
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
0
ChemAxon
PubChem Compound
121969
PubChem Substance
46506539
PDB
I4P
"
|
| rdf:type | |
| owl:sameAs | |
| rdfs:label |
"(1s,3r,4r,6s)-1,3,4,6-Tetrapkisphosphate"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object