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Desmethyl ranolazine β-D-glucuronide

CAT: 0931-TSW-00619-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TSW-00619-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
172300-93-5
Bioactivity
Desmethyl ranolazine β-D-glucuronide is a biochemical reagent used in glycobiology research. Glycobiology explores the structure, synthesis, biology, and evolution of sugars. This field covers carbohydrate chemistry, enzymology of glycan formation and degradation, protein-glycan interactions, and the function of glycans in biological systems. It is closely linked to fundamental research, biomedicine, and biotechnology.
Smiles
CC(C=CC=C1C)=C1NC(CN(CC2)CCN2CC(O)COC(C=CC=C3)=C3O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(O)=O)=O
Molecular Formula
C29H39N3O10
Molecular Weight
589.63
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 71776937
CAS Number172300-93-5
PubChem CID71776937
IUPAC Name(2S,3S,4S,5R)-6-[2-[3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC29H39N3O10
Molecular Weight589.6
XLogP-1.4
Topological Polar Surface Area181
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count42
Formal Charge0
Complexity865
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI
InChI=1S/C29H39N3O10/c1-17-6-5-7-18(2)23(17)30-22(34)15-32-12-10-31(11-13-32)14-19(33)16-40-20-8-3-4-9-21(20)41-29-26(37)24(35)25(36)27(42-29)28(38)39/h3-9,19,24-27,29,33,35-37H,10-16H2,1-2H3,(H,30,34)(H,38,39)/t19?,24-,25-,26+,27-,29?/m0/s1
InChIKey
YLNYEZQRRIKMQF-OWECDQGASA-N
Chemical Structure
2D Structure
2D structure of CID 71776937
CAS: 172300-93-5
CID: 71776937
Formula: C29H39N3O10
MW: 589.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight589.6
XLogP3-1.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass589.26354445
Monoisotopic Mass589.26354445
Topological Polar Surface Area181 Ų
Heavy Atom Count42
Formal Charge0
Complexity865
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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