AMP-PNP   

GtoPdb Ligand ID: 2456

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 17
Hydrogen bond donors 8
Rotatable bonds 8
Topological polar surface area 311.36
Molecular weight 506.01
XLogP -5.73
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OC1C(COP(=O)(OP(=O)(NP(=O)(O)O)O)O)OC(C1O)n1cnc2c1ncnc2N
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(OP(=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChI Key PVKSNHVPLWYQGJ-KQYNXXCUSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid
Database Links
BindingDB Ligand 18134
CAS Registry No. 25612-73-1 (source: ChEBI)
ChEBI CHEBI:47785
ChEMBL Ligand CHEMBL1230989
GtoPdb PubChem SID 135651437
PubChem CID 33113
RCSB PDB Ligand ANP
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