chempirical

S-Adenosyl-L-methionine disulfate tosylate

C22H34N6O16S4CAS 97540-22-2766.78 g/mol

Open in Covalent MOL file
S+H2NOO−ONNNH2NNOHHOSOOOHOSOHOOHOSOHOOH
AlcoholCarboxylic acidEtherPrimary amineSulfonic acid

Properties

Molecular formula
C22H34N6O16S4
Molar mass
766.78 g/mol
Exact mass
766.0914 Da
logP
-3.32Crippen estimate
Polar surface area
389.0 Ų
H-bond donors / acceptors
9 / 16
Rotatable bonds
8
Stereocentres
S, S, R, R, Sin SMILES atom order

Identifiers

CAS number
97540-22-2
SMILES
C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)O.O=S(=O)(O)O
InChIKey
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

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Names and synonyms

4 names
  • Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, sulfate, 4-methylbenzenesulfonate sulfate (1:1:1:1)
  • Adenosine, 5′-[(3-amino-3-carboxypropyl)methylsulfonio]-5′-deoxy-, (3S)-, sulfate (salt), 4-methylbenzenesulfonate (salt) sulfate (salt) (1:1:1:1)
  • Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, sulfate (salt), 4-methylbenzenesulfonate (salt) sulfate (salt) (1:1:1:1)
  • FO 1561

Work with S-Adenosyl-L-methionine disulfate tosylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

S-Adenosyl methionine29908-03-076 % similar Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, 1,4-butanedisulfonate (salt), 1,4-butanedisulfonate (salt) (2:1:2)101020-79-568 % similar 5′-Tosyladenosine5135-30-853 % similar S-Adenosyl-L-homocysteine979-92-045 % similar Vidarabine5536-17-441 % similar Adenosine58-61-741 % similar 5′-Methylthioadenosine2457-80-941 % similar 5′-Chloro-5′-deoxyadenosine892-48-841 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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