2MeSADP   

GtoPdb Ligand ID: 1710

Synonyms: 2-MeSADP | 2-methylthio-adenosine-5'-diphosphate | 2-methylthio-ADP
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 14
Hydrogen bond donors 6
Rotatable bonds 7
Topological polar surface area 277.52
Molecular weight 473.02
XLogP -3.47
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CSc1nc(N)c2c(n1)n(cn2)C1OC(C(C1O)O)COP(=O)(OP(=O)(O)O)O
Isomeric SMILES CSc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(O)O)O
InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
InChI Key WLMZTKAZJUWXCB-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 phosphono hydrogen phosphate
Synonyms
2-MeSADP | 2-methylthio-adenosine-5'-diphosphate | 2-methylthio-ADP
Database Links
CAS Registry No. 34983-48-7 (source: Scifinder)
ChEMBL Ligand CHEMBL435402
GtoPdb PubChem SID 135651401
PubChem CID 121990
RCSB PDB Ligand 6AD
Search Google for chemical match using the InChIKey WLMZTKAZJUWXCB-KQYNXXCUSA-N
Search Google for chemicals with the same backbone WLMZTKAZJUWXCB
Search UniChem for chemical match using the InChIKey WLMZTKAZJUWXCB-KQYNXXCUSA-N
Search UniChem for chemicals with the same backbone WLMZTKAZJUWXCB
SynPHARM 4077 (in complex with P2Y12 receptor)