8PH

hydrogen [(1R)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate

Created: 2013-06-12
Last modified:  2014-06-18

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count1
Bond Count56
Aromatic Bond Count5
2D diagram of 8PH
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Chemical Component Summary

Namehydrogen [(1R)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate
Systematic Name (OpenEye OEToolkits)[2-(3-decylimidazol-3-ium-1-yl)-1-oxidanyl-1-phosphono-ethyl]-oxidanyl-phosphinate
FormulaC15 H30 N2 O7 P2
Molecular Weight412.355
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01[O-]P(=O)(O)C(O)(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCC
SMILESCACTVS3.370CCCCCCCCCC[n+]1ccn(C[C](O)([P](O)(O)=O)[P](O)([O-])=O)c1
SMILESOpenEye OEToolkits1.7.6CCCCCCCCCC[n+]1ccn(c1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]
Canonical SMILESCACTVS3.370 CCCCCCCCCC[n+]1ccn(C[C@](O)([P](O)(O)=O)[P](O)([O-])=O)c1
Canonical SMILESOpenEye OEToolkits1.7.6 CCCCCCCCCC[n+]1ccn(c1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]
InChIInChI1.03 InChI=1S/C15H30N2O7P2/c1-2-3-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(18,25(19,20)21)26(22,23)24/h11-12,14,18H,2-10,13H2,1H3,(H3-,19,20,21,22,23,24)
InChIKeyInChI1.03 HGWZIIXYBMYRRK-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2338362
PubChem 137348737, 71624067
ChEMBL CHEMBL2338362