Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01658"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| 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
4,5-disubstituted Thiazoles
Aminopyridines and Derivatives
Organophosphate Esters
Organic Phosphoric Acids
Primary Aromatic Amines
Polyamines
4,5-disubstituted 1,3-thiazole
aminopyridine
primary aromatic amine
organic phosphate
phosphoric acid ester
pyridine
thiazole
azole
polyamine
amine
primary amine
organonitrogen compound
logP
-0.88
ALOGPS
logS
-3.5
ALOGPS
Water Solubility
1.57e-01 g/l
ALOGPS
logP
-5.6
ChemAxon
IUPAC Name
3-[(2-amino-6-methylpyridin-3-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
ChemAxon
Traditional IUPAC Name
3-[(2-amino-6-methylpyridin-3-yl)methyl]-5-(2-{[hydrogen phosphonatooxy(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
ChemAxon
Molecular Weight
423.318
ChemAxon
Monoisotopic Weight
423.041893691
ChemAxon
SMILES
CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=CC=C(C)N=C1N
ChemAxon
Molecular Formula
C13H19N3O7P2S
ChemAxon
InChI
InChI=1S/C13H19N3O7P2S/c1-9-3-4-11(13(14)15-9)7-16-8-26-12(10(16)2)5-6-22-25(20,21)23-24(17,18)19/h3-4,8H,5-7H2,1-2H3,(H4-,14,15,17,18,19,20,21)
ChemAxon
InChIKey
InChIKey=JHNXLHRDUXBCJW-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
158.91
ChemAxon
Refractivity
95.17
ChemAxon
Polarizability
36.48
ChemAxon
Rotatable Bond Count
8
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
1.78
ChemAxon
pKa (strongest basic)
6.98
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
5180212
PubChem Substance
46505255
ChemSpider
4352369
PDB
N1T
"
|
| rdfs:label |
"1'-Deazo-Thiamin Diphosphate"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object