compound 51 [PMID: 18800762]   

GtoPdb Ligand ID: 3186

Synonyms: bisphosphonate, 51
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 8
Rotatable bonds 5
Topological polar surface area 216.81
Molecular weight 263.01
XLogP -4.63
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES NC(=N)NCC(P(=O)(O)O)(P(=O)(O)O)O
Isomeric SMILES NC(=N)NCC(P(=O)(O)O)(P(=O)(O)O)O
InChI InChI=1S/C3H11N3O7P2/c4-2(5)6-1-3(7,14(8,9)10)15(11,12)13/h7H,1H2,(H4,4,5,6)(H2,8,9,10)(H2,11,12,13)
InChI Key ZZHOMRYFXNLXOZ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2-carbamimidamido-1-hydroxy-1-phosphonoethyl)phosphonic acid
Synonyms
bisphosphonate, 51
Database Links
ChEMBL Ligand CHEMBL1162303
GtoPdb PubChem SID 135649702
PubChem CID 25023896
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