S-adenosyl-L-methioninamine   

GtoPdb Ligand ID: 5121

Synonyms: dAdoMet | decarboxylated AdoMet | decarboxylated SAM | S-adenosylmethioninamine
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 146.95
Molecular weight 356.16
XLogP 0.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES [NH3+]CCC[S+](CC1OC(C(C1O)O)n1cnc2c1ncnc2N)C
Isomeric SMILES [NH3+]CCC[S+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C
InChI InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/p+1/t8-,10-,11-,14-,24?/m1/s1
InChI Key ZUNBITIXDCPNSD-LSRJEVITSA-O
Classification
Compound class Metabolite or derivative
IUPAC Name
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(3-azaniumylpropyl)methylsulfanium
Synonyms
dAdoMet | decarboxylated AdoMet | decarboxylated SAM | S-adenosylmethioninamine
Database Links
CAS Registry No. 22365-13-5 (source: Scifinder)
ChEBI CHEBI:57443
GtoPdb PubChem SID 178101814
PubChem CID 25203490
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