Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02707"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
Organic Pyrophosphates
Organic Compounds
Organooxygen Compounds
Organic Oxoanionic Compounds
Organic Pyrophosphates
Organic Phosphoric Acids
Organophosphate Esters
Polyamines
organic phosphate
phosphoric acid ester
polyamine
logP
0.57
ALOGPS
logS
-1.4
ALOGPS
Water Solubility
9.04e+00 g/l
ALOGPS
logP
0.7
ChemAxon
IUPAC Name
{[hydroxy(pentyloxy)phosphoryl]oxy}phosphonic acid
ChemAxon
Traditional IUPAC Name
[hydroxy(pentyloxy)phosphoryl]oxyphosphonic acid
ChemAxon
Molecular Weight
248.108
ChemAxon
Monoisotopic Weight
248.021475826
ChemAxon
SMILES
CCCCCO[P@](O)(=O)OP(O)(O)=O
ChemAxon
Molecular Formula
C5H14O7P2
ChemAxon
InChI
InChI=1S/C5H14O7P2/c1-2-3-4-5-11-14(9,10)12-13(6,7)8/h2-5H2,1H3,(H,9,10)(H2,6,7,8)
ChemAxon
InChIKey
InChIKey=VFFCVKZHJFIUBM-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
113.29
ChemAxon
Refractivity
48.48
ChemAxon
Polarizability
20.13
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
1.78
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
448673
PubChem Substance
46507221
ChemSpider
395401
PDB
P25
"
|
| rdfs:label |
"Pentyl Trihydrogen Diphosphate"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object