ADP ribose   

GtoPdb Ligand ID: 2444

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 18
Hydrogen bond donors 8
Rotatable bonds 12
Topological polar surface area 318.98
Molecular weight 559.07
XLogP -5.94
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
Canonical SMILES O=CC(C(C(COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1ncnc2N)O)O)O)O)O
Isomeric SMILES O=C[C@@H]([C@@H]([C@@H](COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O)O
InChI InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h1,4-8,10-12,15,22-26H,2-3H2,(H,27,28)(H,29,30)(H2,16,17,18)/t6-,7+,8+,10-,11+,12+,15+/m0/s1
InChI Key PWJFNRJRHXWEPT-AOOZFPJJSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentoxy]phosphoryl] hydrogen phosphate
Database Links
CAS Registry No. 20762-30-5 (source: Scifinder)
GtoPdb PubChem SID 135651429
PubChem CID 30243
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