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N-Acetyltyramine Glucuronide-d3

CAT: 0572-TRC-A189722-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A189722-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1429623-59-5
Hazard Statement
No Data Available
Smiles
[2H]C([2H])([2H])C(=O)NCCc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)cc1
Molecular Formula
C16 D3 H18 N O8
Molecular Weight
358.358
InChI
InChI=1S/C16H21NO8/c1-8(18)17-7-6-9-2-4-10(5-3-9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h2-5,11-14,16,19-21H,6-7H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1/i1D3
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[(2,2,2-trideuterioacetyl)amino]ethyl]phenoxy]oxane-2-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

N-Acetyltyramine Glucuronide-d3
CAS Number1429623-59-5
PubChem CID162640883
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-[(2,2,2-trideuterioacetyl)amino]ethyl]phenoxy]oxane-2-carboxylic acid
Molecular FormulaC16H21NO8
Molecular Weight358.36
XLogP-0.4
Topological Polar Surface Area146
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity465
SMILES
[2H]C([2H])([2H])C(=O)NCCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C16H21NO8/c1-8(18)17-7-6-9-2-4-10(5-3-9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h2-5,11-14,16,19-21H,6-7H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1/i1D3
InChIKey
DDAQSNRNVPNZJX-XDOKUOKQSA-N
Chemical Structure
2D Structure
2D structure of N-Acetyltyramine Glucuronide-d3
CAS: 1429623-59-5
CID: 162640883
Formula: C16H21NO8
MW: 358.36
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight358.36
XLogP3-0.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass358.14554687
Monoisotopic Mass358.14554687
Topological Polar Surface Area146 Ų
Heavy Atom Count25
Formal Charge0
Complexity465
Isotope Atom Count3
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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