Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04428"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| rdfs:label |
"Tungstopterin Cofactor"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the pyranopterins and derivatives. These are pterin derivatives in which a pyran ring is fused either to the pyrimidine ring or the pyrazine ring of the pterin moiety.
Pyranopterins and Derivatives
Organic Compounds
Heterocyclic Compounds
Pteridines and Derivatives
Pterins and Derivatives
Pyrimidones
Organophosphate Esters
Organic Phosphoric Acids
Pyrans
Primary Aromatic Amines
Hemiaminals
Polyamines
Secondary Amines
Sulfenic Acids and Derivatives
Ethers
Enols
Alkylthiols
pyrimidone
organic phosphate
pyrimidine
primary aromatic amine
pyran
phosphoric acid ester
hemiaminal
alkylthiol
sulfenic acid derivative
polyamine
enol
ether
secondary amine
primary amine
amine
organonitrogen compound
PTE
logP
0.72
ALOGPS
logS
-3
ALOGPS
Water Solubility
1.08e+00 g/l
ALOGPS
logP
-7.4
ChemAxon
IUPAC Name
{[(5aS,8S,9aS)-2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}({[({[(5aS,8S,9aS)-2-amino-4-oxo-7-sulfanyl-6-(tungsteniosulfanyl)-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl)oxy]dihydroxymagnesio}oxy)phosphinic acid
ChemAxon
Traditional IUPAC Name
[(5aS,8S,9aS)-2-amino-4-oxo-6,7-disulfanyl-3H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy[({[(5aS,8S,9aS)-2-amino-4-oxo-7-sulfanyl-6-(tungsteniosulfanyl)-3H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy(hydroxy)phosphoryl}oxy)dihydroxymagnesio]oxyphosphinic acid
ChemAxon
Molecular Weight
1029.84
ChemAxon
Monoisotopic Weight
1028.942600857
ChemAxon
SMILES
NC1=NC2=C(N[C@H]3[C@@H](N2)O[C@@H](CO[P@](O)(=O)O[Mg](O)(O)O[P@@](O)(=O)OC[C@@H]2O[C@@H]4NC5=C(N[C@@H]4C(S[W])=C2S)C(=O)NC(N)=N5)C(S)=C3S)C(=O)N1
ChemAxon
Molecular Formula
C20H27MgN10O14P2S4W
ChemAxon
InChI
InChI=1S/2C10H14N5O6PS2.Mg.2H2O.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2;/q;;+4;;;+1/p-5/t2*2-,3+,9-;;;;/m00..../s1
ChemAxon
InChIKey
InChIKey=SAWHEYVWORXKNX-MEIWGLHLSA-I
ChemAxon
Polar Surface Area (PSA)
353.52
ChemAxon
Refractivity
199.73
ChemAxon
Polarizability
72.68
ChemAxon
Rotatable Bond Count
11
ChemAxon
H Bond Acceptor Count
18
ChemAxon
H Bond Donor Count
15
ChemAxon
pKa (strongest acidic)
2.73
ChemAxon
pKa (strongest basic)
4.36
ChemAxon
Physiological Charge
-4
ChemAxon
Number of Rings
6
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936974
PubChem Substance
46505122
PDB
PTE
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object