apadenoson   

GtoPdb Ligand ID: 3290

Synonyms: ATL-146e | BMS-068645
Compound class: Synthetic organic
Comment: There is some ambiguity in the literature and on other online resources as to the stereochemistry of apadenoson, therefore representations elsewhere may vary slightly from the structure shown here. Our structure is the same as that specified in [1], while the compound is shown on PubChem with CID 9805430.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 174.71
Molecular weight 486.22
XLogP 2.22
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCNC(=O)C1OC(C(C1O)O)n1cnc2c1nc(C#CCC1CCC(CC1)C(=O)OC)nc2N
Isomeric SMILES CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#CC[C@@H]1CC[C@H](CC1)C(=O)OC)nc2N
InChI InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12-,13-,16-,17+,18-,22+/m0/s1
InChI Key FLEVIENZILQUKB-XTWQNQIISA-N
Classification
Compound class Synthetic organic
International Nonproprietary Names
INN number INN
8711 apadenoson
Synonyms
ATL-146e | BMS-068645
Comments
There is some ambiguity in the literature and on other online resources as to the stereochemistry of apadenoson, therefore representations elsewhere may vary slightly from the structure shown here. Our structure is the same as that specified in [1], while the compound is shown on PubChem with CID 9805430.
Database Links
CAS Registry No. 250386-15-3 (source: Scifinder)
ChEMBL Ligand CHEMBL1950649
GtoPdb PubChem SID 178100331
PubChem CID 9805430
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Search UniChem for chemical match using the InChIKey FLEVIENZILQUKB-XTWQNQIISA-N
Search UniChem for chemicals with the same backbone FLEVIENZILQUKB