2MeSAMP   

GtoPdb Ligand ID: 1764

Synonyms: 2-methylthio-AMP | poly(2'-methylthioadenylic acid)
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 5
Rotatable bonds 5
Topological polar surface area 221.18
Molecular weight 393.05
XLogP -2.24
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CSc1nc(N)c2c(n1)n(cn2)C1OC(C(C1O)O)COP(=O)(O)O
Isomeric SMILES CSc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
InChI InChI=1S/C11H16N5O7PS/c1-25-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(23-10)2-22-24(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
InChI Key XVTFTCNRRAQHEQ-KQYNXXCUSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Synonyms
2-methylthio-AMP | poly(2'-methylthioadenylic acid)
Database Links
CAS Registry No. 22140-20-1 (source: Scifinder)
ChEMBL Ligand CHEMBL606240
GtoPdb PubChem SID 135651402
PubChem CID 189762
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