GG9

(3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOOXY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID

Created:2007-05-03
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count4
Bond Count42
Aromatic Bond Count0
2D diagram of GG9

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Chemical Component Summary

Name(3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOOXY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)(3R,4S,5R)-5-[(2R)-1,1-difluoro-3-hydroxy-3-oxo-2-phosphonooxy-propan-2-yl]oxy-4-hydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid
FormulaC10 H14 F2 O14 P2
Molecular Weight458.154
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04FC(F)C(OP(=O)(O)O)(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O)C(=O)O
SMILESCACTVS3.341O[CH]1[CH](CC(=C[CH]1O[P](O)(O)=O)C(O)=O)O[C](O[P](O)(O)=O)(C(F)F)C(O)=O
SMILESOpenEye OEToolkits1.5.0C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)OC(C(F)F)(C(=O)O)OP(=O)(O)O
Canonical SMILESCACTVS3.341 O[C@H]1[C@@H](CC(=C[C@H]1O[P](O)(O)=O)C(O)=O)O[C@](O[P](O)(O)=O)(C(F)F)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O[C@](C(F)F)(C(=O)O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C10H14F2O14P2/c11-8(12)10(9(16)17,26-28(21,22)23)24-4-1-3(7(14)15)2-5(6(4)13)25-27(18,19)20/h2,4-6,8,13H,1H2,(H,14,15)(H,16,17)(H2,18,19,20)(H2,21,22,23)/t4-,5-,6+,10+/m1/s1
InChIKeyInChI1.03 OHXHNRRSMKIHDJ-VFWNUGQXSA-N

Related Resource References

Resource NameReference
PubChem 15747592