Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03634"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
O-glycosyl Compounds
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Glycosyl Compounds
Hexoses
Benzamides
Benzoyl Derivatives
Oxanes
Secondary Carboxylic Acid Amides
Organic Azides
Secondary Alcohols
1,2-Diols
Enolates
Primary Alcohols
Polyamines
Acetals
Carboxylic Acids
benzamide
benzoyl
oxane
monosaccharide
benzene
polyol
azide
carboxamide group
1,2-diol
secondary carboxylic acid amide
secondary alcohol
acetal
polyamine
primary alcohol
enolate
ether
carboxylic acid derivative
carboxylic acid
amine
alcohol
organonitrogen compound
logP
-1.3
ALOGPS
logS
-1.9
ALOGPS
Water Solubility
8.15e+00 g/l
ALOGPS
logP
-4.6
ChemAxon
IUPAC Name
5-(azidomethyl)-1-N,3-N-bis(3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)benzene-1,3-dicarboxamide
ChemAxon
Traditional IUPAC Name
5-(azidomethyl)-1-N,3-N-bis(3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)benzene-1,3-dicarboxamide
ChemAxon
Molecular Weight
659.6395
ChemAxon
Monoisotopic Weight
659.265001045
ChemAxon
SMILES
OC[C@@H]1O[C@H](OCCCNC(=O)C2=CC(=CC(CN=[N+]=[N-])=C2)C(=O)NCCCO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
ChemAxon
Molecular Formula
C27H41N5O14
ChemAxon
InChI
InChI=1S/C27H41N5O14/c28-32-31-10-13-7-14(24(41)29-3-1-5-43-26-22(39)20(37)18(35)16(11-33)45-26)9-15(8-13)25(42)30-4-2-6-44-27-23(40)21(38)19(36)17(12-34)46-27/h7-9,16-23,26-27,33-40H,1-6,10-12H2,(H,29,41)(H,30,42)/t16-,17-,18-,19-,20+,21+,22-,23-,26-,27-/m0/s1
ChemAxon
InChIKey
InChIKey=GKRIMQPDERYOML-WUSUXDPJSA-N
ChemAxon
Polar Surface Area (PSA)
286.39
ChemAxon
Refractivity
154.26
ChemAxon
Polarizability
67.69
ChemAxon
Rotatable Bond Count
16
ChemAxon
H Bond Acceptor Count
16
ChemAxon
H Bond Donor Count
10
ChemAxon
pKa (strongest acidic)
11.91
ChemAxon
pKa (strongest basic)
-3.6
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936738
PubChem Substance
46506490
PDB
EJT
"
|
| rdfs:label |
"1,3-Di(N-Propyloxy-a-Mannopyranosyl)-Carbomyl 5-Methyazido-Benzene"
|
| rdf:type | |
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource does not appear as an object