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Ligand

NameCHEMBL1089561
Molecular formulaC12H18Cl2N5O12P3S
IUPAC name[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphonic acid
Molecular weight620.18
Hydrogen bond acceptor17
Hydrogen bond donor7
XlogP-3.7
SynonymsBDBM50315823
2-Methylthio-5'-O-[[[(phosphonodichloromethyl)phosphonyl]oxy]phosphonyl]adenosine
({[({[(2R,3S,4R,5R)-5-[6-amino-2-(methylsulfanyl)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}dichloromethyl)phosphonic acid
Inchi KeyMOHYJRGMUYIJQQ-KQYNXXCUSA-N
Inchi IDInChI=1S/C12H18Cl2N5O12P3S/c1-35-11-17-8(15)5-9(18-11)19(3-16-5)10-7(21)6(20)4(30-10)2-29-34(27,28)31-33(25,26)12(13,14)32(22,23)24/h3-4,6-7,10,20-21H,2H2,1H3,(H,25,26)(H,27,28)(H2,15,17,18)(H2,22,23,24)/t4-,6-,7-,10-/m1/s1
PubChem CID46865887
ChEMBLCHEMBL1089561
IUPHARN/A
BindingDB50315823
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
210414P2Y purinoceptor 1P49652P2RY1Meleagris gallopavo (Wild turkey)362

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