IMB

[(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID

Created:2004-04-20
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count32
Chiral Atom Count0
Bond Count33
Aromatic Bond Count11
2D diagram of IMB

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Chemical Component Summary

Name[(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID
Synonyms(3-ISOQUINOLYLAMINE) METHYLENE-1,1-BISPHOSPHONATE
Systematic Name (OpenEye OEToolkits)[(isoquinolin-1-ylamino)-phosphono-methyl]phosphonic acid
FormulaC10 H12 N2 O6 P2
Molecular Weight318.16
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=P(O)(O)C(Nc2nccc1ccccc12)P(=O)(O)O
SMILESCACTVS3.341O[P](O)(=O)C(Nc1nccc2ccccc12)[P](O)(O)=O
SMILESOpenEye OEToolkits1.5.0c1ccc2c(c1)ccnc2NC(P(=O)(O)O)P(=O)(O)O
Canonical SMILESCACTVS3.341 O[P](O)(=O)C(Nc1nccc2ccccc12)[P](O)(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc2c(c1)ccnc2NC(P(=O)(O)O)P(=O)(O)O
InChIInChI1.03 InChI=1S/C10H12N2O6P2/c13-19(14,15)10(20(16,17)18)12-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10H,(H,11,12)(H2,13,14,15)(H2,16,17,18)
InChIKeyInChI1.03 JPVMIOWESIQIGB-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL291727
PubChem 405731
ChEMBL CHEMBL291727