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Progoitrin Potassium Salt Reference Standard Grade, 75%

CAT: 0565-54236Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0565-54236Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Part B
CAS Number
21087-77-4
Storage Temperature
Room Temperature

Chemical Information

1-s-((3r)-3-hydroxy-n-(sulfooxy)-4-pentenimidoyl)-1-thio-beta-d-glucopyranose monopotassium salt
CAS Number21087-77-4
PubChem CID138375859
IUPAC Namepotassium [(E)-[(3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate
Molecular FormulaC11H18KNO10S2
Molecular Weight427.5
Topological Polar Surface Area223
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count25
Formal Charge0
Complexity554
SMILES
C=C[C@@H](C/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O.[K+]
InChI
InChI=1S/C11H19NO10S2.K/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11;/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20);/q;+1/p-1/b12-7+;/t5-,6+,8+,9-,10+,11-;/m0./s1
InChIKey
GAYXFCKWHSTEIK-KRGOUHSNSA-M
Chemical Structure
2D Structure
2D structure of 1-s-((3r)-3-hydroxy-n-(sulfooxy)-4-pentenimidoyl)-1-thio-beta-d-glucopyranose monopotassium salt
CAS: 21087-77-4
CID: 138375859
Formula: C11H18KNO10S2
MW: 427.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight427.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass427.00091960
Monoisotopic Mass427.00091960
Topological Polar Surface Area223 Ų
Heavy Atom Count25
Formal Charge0
Complexity554
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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