Ademetionine disulfate tosylateProduct ingredient for Ademetionine
- Name
- Ademetionine disulfate tosylate
- Drug Entry
- Ademetionine
Physiologic methyl radical donor involved in enzymatic transmethylation reactions and present in all living organisms. It possesses anti-inflammatory activity and has been used in treatment of chronic liver disease. (From Merck, 11th ed)
- Accession Number
- DBSALT000874
- Structure
Structure for Ademetionine disulfate tosylate (DBSALT000874)
- Synonyms
- Not Available
- UNII
- 564ROC9U09
- CAS Number
- 97540-22-2
- Weight
- Average: 766.78
Monoisotopic: 766.091413735 - Chemical Formula
- C22H34N6O16S4
- InChI Key
- XDCFCHNAIMYBAZ-XQVUROGGSA-N
- InChI
- InChI=1S/C15H22N6O5S.C7H8O3S.2H2O4S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;1-6-2-4-7(5-3-6)11(8,9)10;2*1-5(2,3)4/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10);2*(H2,1,2,3,4)/t7-,8+,10+,11+,14+,27?;;;/m0.../s1
- IUPAC Name
- 4-methylbenzene-1-sulfonic acid bis(sulfuric acid) (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfaniumyl)butanoate
- SMILES
- OS(O)(=O)=O.OS(O)(=O)=O.CC1=CC=C(C=C1)S(O)(=O)=O.C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12
- External Links
- ChemSpider
- 8051147
- Predicted Properties
Property Value Source Water Solubility 1.62 mg/mL ALOGPS logP 0.05 ALOGPS logP -5.3 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 1.7 Chemaxon pKa (Strongest Basic) 9.41 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 185.46 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 107.07 m3·mol-1 Chemaxon Polarizability 39.43 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon