Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04497"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| ns1:description |
"
experimental
This compound belongs to the purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
Purine Ribonucleoside Diphosphates
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Glycosyl Compounds
Purine Ribonucleoside 2',5'-Bisphosphates
Pentose Phosphates
Monosaccharide Phosphates
Organic Pyrophosphates
Purines and Purine Derivatives
Aminopyrimidines and Derivatives
Organic Phosphoric Acids
N-substituted Imidazoles
Organophosphate Esters
Primary Aromatic Amines
Tetrahydrofurans
Oxolanes
1,2-Diols
Secondary Alcohols
Hemiacetals
Polyamines
pentose-5-phosphate
pentose phosphate
pentose monosaccharide
monosaccharide phosphate
organic pyrophosphate
imidazopyrimidine
purine
aminopyrimidine
phosphoric acid ester
n-substituted imidazole
primary aromatic amine
organic phosphate
monosaccharide
pyrimidine
tetrahydrofuran
azole
imidazole
oxolane
polyol
hemiacetal
1,2-diol
secondary alcohol
ether
polyamine
amine
organonitrogen compound
primary amine
alcohol
logP
-1.3
ALOGPS
logS
-2.1
ALOGPS
Water Solubility
5.84e+00 g/l
ALOGPS
logP
-7.7
ChemAxon
IUPAC Name
6-amino-9-[(2R,3R,4S,5S)-4-hydroxy-5-({[hydroxy({[hydroxy({[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-3-(phosphonooxy)oxolan-2-yl]-9H-purin-3-ium
ChemAxon
Traditional IUPAC Name
6-amino-9-[(2R,3R,4S,5S)-4-hydroxy-5-({[hydroxy({hydroxy[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxy}methyl)-3-(phosphonooxy)oxolan-2-yl]purin-3-ium
ChemAxon
Molecular Weight
640.3036
ChemAxon
Monoisotopic Weight
640.045828935
ChemAxon
SMILES
NC1=NC=[NH+]C2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1OP(O)(O)=O
ChemAxon
Molecular Formula
C15H25N5O17P3
ChemAxon
InChI
InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p+1/t5-,6+,8-,9+,10+,11-,14-,15+/m1/s1
ChemAxon
InChIKey
InChIKey=ICNHOLCERMYLRZ-FJUXWURESA-O
ChemAxon
Polar Surface Area (PSA)
339.3
ChemAxon
Refractivity
121.69
ChemAxon
Polarizability
51
ChemAxon
Rotatable Bond Count
11
ChemAxon
H Bond Acceptor Count
16
ChemAxon
H Bond Donor Count
10
ChemAxon
pKa (strongest acidic)
0.66
ChemAxon
pKa (strongest basic)
4.92
ChemAxon
Physiological Charge
-4
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936990
PubChem Substance
46508839
PDB
APX
"
|
| rdfs:label |
"2'-Monophosphoadenosine-5'-Diphosphoribose"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object