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Details

Stereochemistry MIXED
Molecular Formula 2C15H23N6O5S.C4H10O6S2.2C4H9O6S2
Molecular Weight 1451.621
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 12
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of S-Adenosyl-L-Methionine 1,4-Butanedisulfonate

SMILES

OS(=O)(=O)CCCCS(O)(=O)=O.OS(=O)(=O)CCCCS([O-])(=O)=O.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)N2C=NC3=C2N=CN=C3N.C[S+](CC[C@H](N)C(O)=O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=NC6=C5N=CN=C6N

InChI

InChIKey=QWARKYOPJRNOOU-RLUFNZFXSA-N
InChI=1S/2C15H22N6O5S.3C4H10O6S2/c2*1-27(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;3*5-11(6,7)3-1-2-4-12(8,9)10/h2*5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);3*1-4H2,(H,5,6,7)(H,8,9,10)/t2*7-,8+,10+,11+,14+,27?;;;/m00.../s1

HIDE SMILES / InChI

Approval Year

Name Type Language
S-Adenosyl-L-Methionine 1,4-Butanedisulfonate
Common Name English
1,4-Butanedisulfonic acid, compd. with (3S)-5?-[(3-amino-3-carboxypropyl)methylsulfonio]-5?-deoxyadenosine 1,4-butanedisulfonate (salt) (2:2:1)
Preferred Name English
Adenosine, 5?-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5?-deoxy-, 1,4-butanedisulfonate (salt), 1,4-butanedisulfonate (salt) (2:1:2)
Systematic Name English
Code System Code Type Description
CAS
101020-79-5
Created by admin on Wed Apr 02 10:20:51 GMT 2025 , Edited by admin on Wed Apr 02 10:20:51 GMT 2025
PRIMARY
PUBCHEM
73555139
Created by admin on Wed Apr 02 10:20:51 GMT 2025 , Edited by admin on Wed Apr 02 10:20:51 GMT 2025
PRIMARY
RS_ITEM_NUM
1012316
Created by admin on Wed Apr 02 10:20:51 GMT 2025 , Edited by admin on Wed Apr 02 10:20:51 GMT 2025
PRIMARY
FDA UNII
6VTT3GH5KC
Created by admin on Wed Apr 02 10:20:51 GMT 2025 , Edited by admin on Wed Apr 02 10:20:51 GMT 2025
PRIMARY