[3H]αβ-meATP   

GtoPdb Ligand ID: 5405

   
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 16
Hydrogen bond donors 7
Rotatable bonds 8
Topological polar surface area 299.33
Molecular weight 505.02
XLogP -5.26
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OC1C(COP(=O)(CP(=O)(OP(=O)(O)O)O)O)OC(C1O)n1cnc2c1ncnc2N
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(CP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChI Key CAWZRIXWFRFUQB-IOSLPCCCSA-N
Classification
Compound class Synthetic organic
IUPAC Name
({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl](hydroxy)phosphoryl}oxy)phosphonic acid
Database Links
ChEMBL Ligand CHEMBL132722
GtoPdb PubChem SID 178102058
PubChem CID 91557
RCSB PDB Ligand APC
Search Google for chemical match using the InChIKey CAWZRIXWFRFUQB-IOSLPCCCSA-N
Search Google for chemicals with the same backbone CAWZRIXWFRFUQB
Search UniChem for chemical match using the InChIKey CAWZRIXWFRFUQB-IOSLPCCCSA-N
Search UniChem for chemicals with the same backbone CAWZRIXWFRFUQB