Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| November 7th, 2005 |
27 |
No
|
Other Names:
(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium; S-Adenosyl-4-methylthio-2-oxobutanoate; {[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfonium
(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium; [1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-carboxylato-3-oxopropyl](methyl)sulfonium; {[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(3
4-[(5'-adenosyl)(methyl)sulfonio]-2-oxobutanoate; 4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfonio]-2-oxobutanoate; 4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)sulfonio]-2-oxobutanoate; S-adenosyl-4-methylthio-
C04425; S-Adenosyl-4-methylthio-2-oxobutanoate
CHEBI:22033; CHEBI:12758
S-adenosyl-4-methylthio-2-oxobutanoic acid
Download:
MOL2
SDF
SMILES
Flexibase
Annotations
-
- S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE
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Vendors
Physical Representations
|
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
|
Ref
Reference (pH 7)
|
-4.00 |
-6.96 |
-55.33 |
4 |
11 |
-1 |
176 |
397.413 |
7 |
↓
|
|
Lo
Low (pH 4.5-6)
|
-4.00 |
-6.82 |
-73.6 |
5 |
11 |
0 |
177 |
398.421 |
7 |
↓
|
|
Lo
Low (pH 4.5-6)
|
-4.00 |
-6.83 |
-82.79 |
5 |
11 |
0 |
177 |
398.421 |
7 |
↓
|
No pre-computed analogs available. Try a structural similarity search.
