S-Adenosyl methionine

C15H22N6O5SCAS 29908-03-0398.44 g/mol

Open in Covalent MOL file
S+H2NOO−ONNNH2NNOHHO
AlcoholCarboxylic acidEtherPrimary amine

Properties

Molecular formula
C15H22N6O5S
Molar mass
398.44 g/mol
Exact mass
398.1372 Da
Boiling point
78 °C
logP
-3.26Crippen estimate
Polar surface area
185.5 Ų
H-bond donors / acceptors
4 / 10
Rotatable bonds
7
Stereocentres
S, S, R, R, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, P501

Identifiers

CAS number
29908-03-0
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
InChIKey
MEFKEPWMEQBLKI-AIRLBKTGSA-N
InChI
InChI=1S/C15H22N6O5S/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/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1

Weigh it out

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Names and synonyms

18 names · show all
  • Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, inner salt
  • Adenosine, 5′-[(L-3-amino-3-carboxypropyl)methylsulfonio]-5′-deoxy-, hydroxide, inner salt
  • Adenosine, 5′-[(3-amino-3-carboxypropyl)methylsulfonio]-5′-deoxy-, hydroxide, inner salt, (3S)-
  • Methionine, S-adenosyl-
  • S-Adenosylmethionine
  • S-Adenosyl-L-methionine
  • L-Methionine, S-adenosyl-
  • L-S-Adenosylmethionine
  • Ademetionine
  • SAMe
  • Adenosyl-L-methionine
  • Active methionine
  • S Amet
  • Donamet
  • AdoMet
  • Transmetil
  • SAM
  • SAH (S-Adenosylmethionine)

Work with S-Adenosyl methionine

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, 1,4-butanedisulfonate (salt), 1,4-butanedisulfonate (salt) (2:1:2)101020-79-5Salt S-Adenosyl-L-methionine disulfate tosylate97540-22-2Salt

Similar compounds

S-Adenosyl-L-homocysteine979-92-057 % similar Vidarabine5536-17-454 % similar Adenosine58-61-754 % similar 5′-Chloro-5′-deoxyadenosine892-48-853 % similar 5′-Methylthioadenosine2457-80-953 % similar Vidarabine phosphate29984-33-650 % similar Adenosine monophosphate61-19-850 % similar Adenosine 5′-monophosphate disodium4578-31-849 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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