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GtoPdb Ligand ID: 5134

Synonyms: S-(5'-deoxy-5'-adenosyl)-methylthioethyl-hydroxylamine
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 5
Rotatable bonds 6
Topological polar surface area 151.57
Molecular weight 357.13
XLogP -0.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES ONCC[S+](CC1OC(C(C1O)O)n1cnc2c1ncnc2N)C
Isomeric SMILES ONCC[S+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C
InChI InChI=1S/C13H21N6O4S/c1-24(3-2-18-22)4-7-9(20)10(21)13(23-7)19-6-17-8-11(14)15-5-16-12(8)19/h5-7,9-10,13,18,20-22H,2-4H2,1H3,(H2,14,15,16)/q+1/t7-,9-,10-,13-,24?/m1/s1
InChI Key VJHFTTWXKUEKQP-VCZNENMGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-(hydroxyamino)ethyl]-methylsulfanium
Synonyms Click here for help
S-(5'-deoxy-5'-adenosyl)-methylthioethyl-hydroxylamine
Database Links Click here for help
GtoPdb PubChem SID 178101826
PubChem CID 10428412
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