Ademetionine butanedisulfonateProduct ingredient for Ademetionine
- Name
- Ademetionine butanedisulfonate
- 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
- DBSALT000873
- Structure
Structure for Ademetionine butanedisulfonate (DBSALT000873)
- Synonyms
- Ademetionine 1,4-butanedisulfonate
- UNII
- C5BTS0548U
- CAS Number
- 200393-05-1
- Weight
- Average: 616.68
Monoisotopic: 616.129119396 - Chemical Formula
- C19H32N6O11S3
- InChI Key
- TYXBLACMHQBEEW-XKGORWRGSA-N
- InChI
- InChI=1S/C15H22N6O5S.C4H10O6S2/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;5-11(6,7)3-1-2-4-12(8,9)10/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);1-4H2,(H,5,6,7)(H,8,9,10)/t7-,8+,10+,11+,14+,27?;/m0./s1
- IUPAC Name
- butane-1,4-disulfonic 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)CCCCS(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=C1N=CN=C2N
- External Links
- ChemSpider
- 32699264
- 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 12 Chemaxon Refractivity 107.07 m3·mol-1 Chemaxon Polarizability 39.19 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon