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
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
ChemSpider
8051147
Predicted Properties
PropertyValueSource
Water Solubility1.62 mg/mLALOGPS
logP0.05ALOGPS
logP-5.3Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.7Chemaxon
pKa (Strongest Basic)9.41Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area185.46 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity107.07 m3·mol-1Chemaxon
Polarizability39.43 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon