adenosine-3'-5'-bisphosphate   

GtoPdb Ligand ID: 1718

Synonyms: adenosine 3',5'-bisphosphate | adenosine 3',5'-diphosphate
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 14
Hydrogen bond donors 6
Rotatable bonds 6
Topological polar surface area 252.22
Molecular weight 427.03
XLogP -4.73
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OC1C(OP(=O)(O)O)C(OC1n1cnc2c1ncnc2N)COP(=O)(O)O
Isomeric SMILES O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O
InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChI Key WHTCPDAXWFLDIH-KQYNXXCUSA-N
Download 2D Structure
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel