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Fluphenazine β-D-Glucuronide

CAT: 0024-sc-207695Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-207695Size:1 mg
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CAS Number
133310-09-5

Chemical Information

7-Hydroxyfluphenazine glucuronide

fluphenazine metabolite; structure given in first source; RN from Toxlit

CAS Number133310-09-5
PubChem CID195741
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]oxane-2-carboxylic acid
Molecular FormulaC28H34F3N3O7S
Molecular Weight613.6
XLogP0.7
Topological Polar Surface Area151
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity899
SMILES
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C28H34F3N3O7S/c29-28(30,31)17-6-7-21-19(16-17)34(18-4-1-2-5-20(18)42-21)9-3-8-32-10-12-33(13-11-32)14-15-40-27-24(37)22(35)23(36)25(41-27)26(38)39/h1-2,4-7,16,22-25,27,35-37H,3,8-15H2,(H,38,39)/t22-,23-,24+,25-,27+/m0/s1
InChIKey
FPAXYGQWHAIDFV-GAYSTUHSSA-N
Chemical Structure
2D Structure
2D structure of 7-Hydroxyfluphenazine glucuronide
CAS: 133310-09-5
CID: 195741
Formula: C28H34F3N3O7S
MW: 613.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight613.6
XLogP30.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Exact Mass613.20695609
Monoisotopic Mass613.20695609
Topological Polar Surface Area151 Ų
Heavy Atom Count42
Formal Charge0
Complexity899
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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293446-01Fluphenazine b-D-glucuronide
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450225-01Fluphenazine β-D-Glucuronide Triacetate Ester
AR-F01785-01Fluphenazine EP Impurity D
RM-F211604-01Fluphenazine Decanoate EP Impurity D
AR-F01777-01Fluphenazine Decanoate EP Impurity D DiHCl
FF102008Fluphenazine
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