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Ligand

NameCHEMBL1162180
Molecular formulaC26H33N5O22P4
IUPAC name[[(3aS,4S,6S,6aS)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
Molecular weight891.458
Hydrogen bond acceptor22
Hydrogen bond donor8
XlogP-6.5
SynonymsN/A
Inchi KeyBCPCSWIAXXTKBA-ZVXSRCRZSA-N
Inchi IDInChI=1S/C26H33N5O22P4/c27-16-6-8-30(25(35)28-16)23-20(34)19(33)14(47-23)11-45-54(37,38)51-56(41,42)53-57(43,44)52-55(39,40)46-12-15-21-22(24(48-15)31-9-7-17(32)29-26(31)36)50-18(49-21)10-13-4-2-1-3-5-13/h1-9,14-15,18-24,33-34H,10-12H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,27,28,35)(H,29,32,36)/t14-,15+,18?,19-,20-,21+,22+,23-,24+/m1/s1
PubChem CID44457334
ChEMBLCHEMBL1162180
IUPHARN/A
BindingDBN/A
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
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GLASS IDNameUniProtGeneSpeciesLength
20379P2Y purinoceptor 12Q9H244P2RY12Homo sapiens (Human)342

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