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Ritonavir metabolite

CAT: 0804-HY-G0009-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-G0009-01Size:1 mg
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Description
Ritonavir metabolite is a metabolite of Ritonavir, which is a HIV protease inhibitor.
CAS Number
176655-55-3
Product Name Alternative
Desthiazolylmethyloxycarbonyl Ritonavir
UNSPSC
12352005
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/Ritonavir-metabolite-Desthiazolylmethyloxycarbonyl-Ritonavir.html
Purity
99.60
Solubility
10 mM in DMSO
Smiles
N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=CC=C2)NC([C@H](C(C)C)NC(N(CC3=CSC(C(C)C)=N3)C)=O)=O)O
Molecular Formula
C32H45N5O3S
Molecular Weight
579.80
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

A-98498
CAS Number176655-55-3
PubChem CID11467322
IUPAC Name(2S)-N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
Molecular FormulaC32H45N5O3S
Molecular Weight579.8
XLogP4.8
Topological Polar Surface Area149
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Heavy Atom Count41
Formal Charge0
Complexity787
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)N)O
InChI
InChI=1S/C32H45N5O3S/c1-21(2)29(36-32(40)37(5)19-26-20-41-31(35-26)22(3)4)30(39)34-25(16-23-12-8-6-9-13-23)18-28(38)27(33)17-24-14-10-7-11-15-24/h6-15,20-22,25,27-29,38H,16-19,33H2,1-5H3,(H,34,39)(H,36,40)/t25-,27-,28-,29-/m0/s1
InChIKey
IQKWCORIMSRQGZ-AMEOFWRWSA-N
Chemical Structure
2D Structure
2D structure of A-98498
CAS: 176655-55-3
CID: 11467322
Formula: C32H45N5O3S
MW: 579.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight579.8
XLogP34.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Exact Mass579.32431149
Monoisotopic Mass579.32431149
Topological Polar Surface Area149 Ų
Heavy Atom Count41
Formal Charge0
Complexity787
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-137565Hydroxy ritonavir
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HY-W653853Ritonavir-13C3
HY-90001S3-01Rel-Ritonavir-d6
HY-90001S1Ritonavir-13C, d3
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CatalogName
GTR19227824-01Ritonavir metabolite
A8203-5.1Ritonavir

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