cADPR   

GtoPdb Ligand ID: 2445

Synonyms: cyclic ADP ribose
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 16
Hydrogen bond donors 7
Rotatable bonds 0
Topological polar surface area 280.78
Molecular weight 541.06
XLogP -3.34
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OC1C(O)C2OC1n1cnc3c(c1=N)ncn3C1OC(COP(=O)(OP(=O)(OC2)O)O)C(C1O)O
Isomeric SMILES O[C@@H]1[C@H](O)[C@@H]2O[C@H]1n1cnc3c(c1=N)ncn3[C@@H]1O[C@H](COP(=O)(OP(=O)(OC2)O)O)[C@H]([C@H]1O)O
InChI InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChI Key BQOHYSXSASDCEA-KEOHHSTQSA-N
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Molecular structure representations generated using Open Babel