S-adenosylhomocysteine   

GtoPdb Ligand ID: 5265

Synonyms: S-adenosyl-L-homocysteine
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 7
Topological polar surface area 207.93
Molecular weight 384.12
XLogP -3.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C(CCSCC1OC(C(C1O)O)n1cnc2c1ncnc2N)N
Isomeric SMILES OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N
InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChI Key ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid
Synonyms
S-adenosyl-L-homocysteine
Database Links
CAS Registry No. 979-92-0
ChEBI CHEBI:16680
ChEMBL Ligand CHEMBL418052
DrugBank Ligand DB01752
GtoPdb PubChem SID 178101949
PubChem CID 439155
RCSB PDB Ligand SAH
Search Google for chemical match using the InChIKey ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Search Google for chemicals with the same backbone ZJUKTBDSGOFHSH
Search UniChem for chemical match using the InChIKey ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Search UniChem for chemicals with the same backbone ZJUKTBDSGOFHSH
Wikipedia S-adenosylhomocysteine