1,5,-IP2   Click here for help

GtoPdb Ligand ID: 5099

2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 8
Rotatable bonds 4
Topological polar surface area 234.06
Molecular weight 340
XLogP -5.63
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(OP(=O)(O)O)C(O)C(C(C1OP(=O)(O)O)O)O
Isomeric SMILES OC1[C@H](OP(=O)(O)O)[C@@H](O)C([C@H]([C@@H]1OP(=O)(O)O)O)O
InChI InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1?,2-,3+,4?,5+,6-
InChI Key PUVHMWJJTITUGO-WJPCITMWSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
[(1R,2S,4R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] dihydrogen phosphate
Database Links Click here for help
ChEBI CHEBI:18225
DrugBank Ligand DB02942
GtoPdb PubChem SID 178101792
PubChem CID 128419
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