Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03263"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"Thiocellobiose"
|
| drugbank:description |
"
experimental
This compound belongs to the dihexoses. These are disaccharides containing two hexose carbohydrates.
Dihexoses
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Disaccharides
Thioglycosides
Oxanes
Dithioacetals
Hemiacetals
Secondary Alcohols
1,2-Diols
Primary Alcohols
Thioethers
Polyamines
glycosyl compound
s-glycosyl compound
oxane
thioacetal
1,2-diol
hemiacetal
polyol
secondary alcohol
primary alcohol
polyamine
thioether
ether
alcohol
logP
-2.9
ALOGPS
logS
0.08
ALOGPS
Water Solubility
4.31e+02 g/l
ALOGPS
logP
-4.4
ChemAxon
IUPAC Name
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}oxane-3,4,5-triol
ChemAxon
Traditional IUPAC Name
thiocellobiose
ChemAxon
Molecular Weight
358.362
ChemAxon
Monoisotopic Weight
358.093367614
ChemAxon
SMILES
OC[C@@H]1O[C@H](S[C@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
ChemAxon
Molecular Formula
C12H22O10S
ChemAxon
InChI
InChI=1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5-,6+,7-,8-,9-,10-,11-,12+/m0/s1
ChemAxon
InChIKey
InChIKey=VDQIIPZYLPYPNM-SYQMOTIOSA-N
ChemAxon
Polar Surface Area (PSA)
180.3
ChemAxon
Refractivity
74.69
ChemAxon
Polarizability
33.68
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
10
ChemAxon
H Bond Donor Count
8
ChemAxon
pKa (strongest acidic)
11.29
ChemAxon
pKa (strongest basic)
-3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
PubChem Compound
46936622
PubChem Substance
46507245
PDB
TCB
"
|
| rdf:type | |
| 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