B75

1-HYDROXY-2-[3'-(NAPHTHALENE-2-SULFONYLAMINO)-BIPHENYL-3-YL]ETHYLIDENE-1,1-BISPHOSPHONIC ACID

Created: 2007-01-30
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count0
Bond Count63
Aromatic Bond Count24
2D diagram of B75
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Chemical Component Summary

Name1-HYDROXY-2-[3'-(NAPHTHALENE-2-SULFONYLAMINO)-BIPHENYL-3-YL]ETHYLIDENE-1,1-BISPHOSPHONIC ACID
Synonyms(1-HYDROXY-2-{3'-[(2-NAPHTHYLSULFONYL)AMINO]BIPHENYL-3-YL}ETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
Systematic Name (OpenEye OEToolkits)[1-hydroxy-2-[3-[3-(naphthalen-2-ylsulfonylamino)phenyl]phenyl]-1-phosphono-ethyl]phosphonic acid
FormulaC24 H23 N O9 P2 S
Molecular Weight563.453
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=S(=O)(Nc1cc(ccc1)c2cccc(c2)CC(O)(P(=O)(O)O)P(=O)(O)O)c4cc3ccccc3cc4
SMILESCACTVS3.341OC(Cc1cccc(c1)c2cccc(N[S](=O)(=O)c3ccc4ccccc4c3)c2)([P](O)(O)=O)[P](O)(O)=O
SMILESOpenEye OEToolkits1.5.0c1ccc2cc(ccc2c1)S(=O)(=O)Nc3cccc(c3)c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O
Canonical SMILESCACTVS3.341 OC(Cc1cccc(c1)c2cccc(N[S](=O)(=O)c3ccc4ccccc4c3)c2)([P](O)(O)=O)[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc2cc(ccc2c1)S(=O)(=O)Nc3cccc(c3)c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI1.03 InChI=1S/C24H23NO9P2S/c26-24(35(27,28)29,36(30,31)32)16-17-5-3-8-19(13-17)20-9-4-10-22(14-20)25-37(33,34)23-12-11-18-6-1-2-7-21(18)15-23/h1-15,25-26H,16H2,(H2,27,28,29)(H2,30,31,32)
InChIKeyInChI1.03 MZVWVRVNMXTDAK-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL259026
PubChem 16122555
ChEMBL CHEMBL259026