BH5

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

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

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count1
Bond Count71
Aromatic Bond Count5
2D diagram of BH5
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Chemical Component Summary

Namehydrogen [(1R)-1-hydroxy-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate
Systematic Name (OpenEye OEToolkits)oxidanyl-[(1R)-1-oxidanyl-2-(3-pentadecylimidazol-3-ium-1-yl)-1-phosphono-ethyl]phosphinate
FormulaC20 H40 N2 O7 P2
Molecular Weight482.488
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01[O-]P(=O)(O)C(O)(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCCCCCCC
SMILESCACTVS3.370CCCCCCCCCCCCCCC[n+]1ccn(C[C](O)([P](O)(O)=O)[P](O)([O-])=O)c1
SMILESOpenEye OEToolkits1.7.6CCCCCCCCCCCCCCC[n+]1ccn(c1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]
Canonical SMILESCACTVS3.370 CCCCCCCCCCCCCCC[n+]1ccn(C[C@](O)([P](O)(O)=O)[P](O)([O-])=O)c1
Canonical SMILESOpenEye OEToolkits1.7.6 CCCCCCCCCCCCCCC[n+]1ccn(c1)C[C@](O)(P(=O)(O)O)P(=O)(O)[O-]
InChIInChI1.03 InChI=1S/C20H40N2O7P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-22(19-21)18-20(23,30(24,25)26)31(27,28)29/h16-17,19,23H,2-15,18H2,1H3,(H3-,24,25,26,27,28,29)
InChIKeyInChI1.03 BWBSGQBVVSKFMY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 71624187, 137349008
ChEMBL CHEMBL2338367