945

[(1~{R},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate

Created:	2017-04-17
Last modified:	2017-08-09

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1 entries where 945 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	6
Bond Count	31
Aromatic Bond Count	0

2D diagram of 945

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Chemical Component Summary
Name	[(1~{R},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
Systematic Name (OpenEye OEToolkits)	[(1~{R},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
Formula	C₇ H₁₄ O₉ S
Molecular Weight	274.246
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O
SMILES	OpenEye OEToolkits	2.0.6	C(C1C(C(C(C(C1OS(=O)(=O)O)O)O)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	C([C@@H]1[C@H]([C@@H]([C@H](C([C@@H]1OS(=O)(=O)O)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C7H14O9S/c8-1-2-3(9)4(10)5(11)6(12)7(2)16-17(13,14)15/h2-12H,1H2,(H,13,14,15)/t2-,3-,4+,5-,6+,7-/m1/s1
InChIKey	InChI	1.03	PDBNIRCVRHFXAD-XQCVOTFFSA-N

Related Resource References

Resource Name	Reference
PubChem	129316475

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