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Alvimopan metabolite-d5

CAT: 0804-HY-120927SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-120927SSize:1 mg
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Description
Alvimopan metabolite-d5 is the deuterium labeled Alvimopan Metabolite[1].
CAS Number
2124272-23-5
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
O=C([C@H](CN1C[C@@H]([C@](C2=CC=CC(O)=C2)(CC1)C)C)CC3=C([2H])C([2H])=C([2H])C([2H])=C3[2H])O
Molecular Formula
C23H24D5NO3
Molecular Weight
372.51
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Alvimopan metabolite-d5
CAS Number2124272-23-5
PubChem CID71313048
IUPAC Name(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid
Molecular FormulaC23H29NO3
Molecular Weight372.5
XLogP2.3
Topological Polar Surface Area60.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity490
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C[C@@H](CN2CC[C@@]([C@H](C2)C)(C)C3=CC(=CC=C3)O)C(=O)O)[2H])[2H]
InChI
InChI=1S/C23H29NO3/c1-17-15-24(12-11-23(17,2)20-9-6-10-21(25)14-20)16-19(22(26)27)13-18-7-4-3-5-8-18/h3-10,14,17,19,25H,11-13,15-16H2,1-2H3,(H,26,27)/t17-,19-,23+/m0/s1/i3D,4D,5D,7D,8D
InChIKey
KSBSLJKYJXTATP-CSOBCCOPSA-N
Chemical Structure
2D Structure
2D structure of Alvimopan metabolite-d5
CAS: 2124272-23-5
CID: 71313048
Formula: C23H29NO3
MW: 372.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.5
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass372.24612752
Monoisotopic Mass372.24612752
Topological Polar Surface Area60.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity490
Isotope Atom Count5
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CS-O-06397Alvimopan-d5 Desglycine Metabolite
AR-A01803-01Alvimopan-d5 Metabolite (Mixture of Diastereomers)
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AR-A06076-01Alvimopan-d5 Metabolite HCl (Mixture of Diastereomers)
AR-A06072-01Alvimopan Metabolite 1-d5 (ADL 08-0011-d5)
TRC-A575802-25MGAlvimopan-d5
CS-O-03665Alvimopan Amide Hydrolyzed Metabolite
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