OAADPR   

GtoPdb Ligand ID: 6333

Synonyms: 2''-O-acetyl-ADP-D-ribose | 2'-O-acetyl-ADP-ribose | AC1MMT9E | OAADPr
2D Structure
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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
References
1. Grubisha O, Rafty LA, Takanishi CL, Xu X, Tong L, Perraud AL, Scharenberg AM, Denu JM. (2006)
Metabolite of SIR2 reaction modulates TRPM2 ion channel.
J. Biol. Chem., 281 (20): 14057-65. [PMID:16565078]