SPQ

(3R,4S,5R)-5-{[(1R)-1-CARBOXY-2-FLUORO-1-(PHOSPHONOOXY)ETHYL]OXY}-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID

Created:	2003-11-12
Last modified:	2011-06-04

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1 entries where SPQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	4
Bond Count	42
Aromatic Bond Count	0

2D diagram of SPQ

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Chemical Component Summary
Name	(3R,4S,5R)-5-{[(1R)-1-CARBOXY-2-FLUORO-1-(PHOSPHONOOXY)ETHYL]OXY}-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)	(3R,4S,5R)-5-[(2R)-3-fluoro-1-hydroxy-1-oxo-2-phosphonooxy-propan-2-yl]oxy-4-hydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid
Formula	C₁₀ H₁₅ F O₁₄ P₂
Molecular Weight	440.164
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(OP(=O)(O)O)(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O)CF
SMILES	CACTVS	3.341	O[CH]1[CH](CC(=C[CH]1O[P](O)(O)=O)C(O)=O)O[C](CF)(O[P](O)(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)OC(CF)(C(=O)O)OP(=O)(O)O
Canonical SMILES	CACTVS	3.341	O[C@H]1[C@@H](CC(=C[C@H]1O[P](O)(O)=O)C(O)=O)O[C@@](CF)(O[P](O)(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O[C@](CF)(C(=O)O)OP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C10H15FO14P2/c11-3-10(9(15)16,25-27(20,21)22)23-5-1-4(8(13)14)2-6(7(5)12)24-26(17,18)19/h2,5-7,12H,1,3H2,(H,13,14)(H,15,16)(H2,17,18,19)(H2,20,21,22)/t5-,6-,7+,10+/m1/s1
InChIKey	InChI	1.03	HTMVUWTXBMZROV-JQCUSGDOSA-N

Related Resource References

Resource Name	Reference
PubChem	5289393

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