Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04718"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| rdfs:label |
"(2S,3S,4R,5R,6R)-5-Amino-2-(Aminomethyl)-6-((2R,3R,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-Diamino-2-((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-6-hydroxycyclohexyloxy)-2-(hydroxymethyl)-4-(2-((R)-piperidin-3-ylmethylamin"
|
| drugbank:description |
"
experimental
This compound belongs to the aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidially linked to a carbohydrate moiety.
Aminocyclitol Glycosides
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Amino Sugars
Dihexoses
O-glycosyl Compounds
Aminocyclitols and Derivatives
Cyclohexanols
Piperidines
Oxanes
Oxolanes
Tetrahydrofurans
1,2-Diols
1,2-Aminoalcohols
Dialkylamines
Polyamines
Primary Alcohols
Acetals
Monoalkylamines
glycosyl compound
o-glycosyl compound
disaccharide
aminocyclitol derivative
cyclitol derivative
cyclohexanol
piperidine
oxane
tetrahydrofuran
oxolane
cyclic alcohol
1,2-aminoalcohol
1,2-diol
secondary alcohol
polyol
acetal
polyamine
secondary amine
primary alcohol
secondary aliphatic amine
ether
primary amine
alcohol
organonitrogen compound
primary aliphatic amine
amine
JS5
logP
-2.4
ALOGPS
logS
-1.4
ALOGPS
Water Solubility
2.77e+01 g/l
ALOGPS
logP
-7.9
ChemAxon
IUPAC Name
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3R,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-2-(hydroxymethyl)-4-(2-{[(3R)-piperidin-3-ylmethyl]amino}ethoxy)oxolan-3-yl]oxy}oxane-3,4-diol
ChemAxon
Traditional IUPAC Name
JS5
ChemAxon
Molecular Weight
755.8545
ChemAxon
Monoisotopic Weight
755.427649695
ChemAxon
SMILES
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2OCCNC[C@@H]2CCCNC2)[C@H](N)[C@@H](O)[C@@H]1O
ChemAxon
Molecular Formula
C31H61N7O14
ChemAxon
InChI
InChI=1S/C31H61N7O14/c32-7-15-21(42)23(44)18(35)29(47-15)51-26-17(11-40)49-31(28(26)46-5-4-38-9-12-2-1-3-37-8-12)52-27-20(41)13(33)6-14(34)25(27)50-30-19(36)24(45)22(43)16(10-39)48-30/h12-31,37-45H,1-11,32-36H2/t12-,13-,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1
ChemAxon
InChIKey
InChIKey=AHJDGUQMOYBKDU-WUTRCVLTSA-N
ChemAxon
Polar Surface Area (PSA)
360.38
ChemAxon
Refractivity
176.59
ChemAxon
Polarizability
77.86
ChemAxon
Rotatable Bond Count
15
ChemAxon
H Bond Acceptor Count
21
ChemAxon
H Bond Donor Count
14
ChemAxon
pKa (strongest acidic)
13.09
ChemAxon
pKa (strongest basic)
10.66
ChemAxon
Physiological Charge
7
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46937017
PubChem Substance
46505683
PDB
JS5
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object