OAADPR   

GtoPdb Ligand ID: 6333

Synonyms: 2''-O-acetyl-ADP-D-ribose | 2'-O-acetyl-ADP-ribose | AC1MMT9E | OAADPr
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 19
Hydrogen bond donors 7
Rotatable bonds 11
Topological polar surface area 317.21
Molecular weight 601.08
XLogP -5.29
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
Canonical SMILES CC(=O)OC1C(O)OC(C1O)COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1ncnc2N)O)O
Isomeric SMILES CC(=O)O[C@H]1C(O)O[C@@H]([C@H]1O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O
InChI InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1
InChI Key BFNOPXRXIQJDHO-YDKGJHSESA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] acetate
Synonyms
2''-O-acetyl-ADP-D-ribose | 2'-O-acetyl-ADP-ribose | AC1MMT9E | OAADPr
Database Links
ChEBI CHEBI:76279
GtoPdb PubChem SID 178102951
PubChem CID 72193709
Search Google for chemical match using the InChIKey BFNOPXRXIQJDHO-YDKGJHSESA-N
Search Google for chemicals with the same backbone BFNOPXRXIQJDHO
Search UniChem for chemical match using the InChIKey BFNOPXRXIQJDHO-YDKGJHSESA-N
Search UniChem for chemicals with the same backbone BFNOPXRXIQJDHO