84J

[(R)-{[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dihydroxyquinoxalin-5-yl)methyl]phosphonic acid

Created: 2016-12-23
Last modified:  2017-05-17

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count2
Bond Count46
Aromatic Bond Count17
2D diagram of 84J
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Chemical Component Summary

Name[(R)-{[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dihydroxyquinoxalin-5-yl)methyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)[(~{R})-[2,3-bis(oxidanyl)quinoxalin-5-yl]-[[(1~{S})-1-(4-bromophenyl)ethyl]amino]methyl]phosphonic acid
FormulaC17 H17 Br N3 O5 P
Molecular Weight454.212
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(c1ccc(Br)cc1)(C)NC(c2cccc3c2nc(c(n3)O)O)P(=O)(O)O
SMILESCACTVS3.385C[CH](N[CH](c1cccc2nc(O)c(O)nc12)[P](O)(O)=O)c3ccc(Br)cc3
SMILESOpenEye OEToolkits2.0.6CC(c1ccc(cc1)Br)NC(c2cccc3c2nc(c(n3)O)O)P(=O)(O)O
Canonical SMILESCACTVS3.385 C[C@H](N[C@@H](c1cccc2nc(O)c(O)nc12)[P](O)(O)=O)c3ccc(Br)cc3
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@@H](c1ccc(cc1)Br)N[C@@H](c2cccc3c2nc(c(n3)O)O)P(=O)(O)O
InChIInChI1.03 InChI=1S/C17H17BrN3O5P/c1-9(10-5-7-11(18)8-6-10)19-17(27(24,25)26)12-3-2-4-13-14(12)21-16(23)15(22)20-13/h2-9,17,19H,1H3,(H,20,22)(H,21,23)(H2,24,25,26)/t9-,17+/m0/s1
InChIKeyInChI1.03 XXZGNAZRWCBSBK-HUTHGQBESA-N

Related Resource References

Resource NameReference
PubChem 16040162