Deutetrabenazine metabolite M1
PubChem CID
146014925
Structure
Molecular Formula
Synonyms
- PUK32WSH6J
- Deutetrabenazine metabolite M1
- D6-tetrabenazine metabolite M1
- UNII-PUK32WSH6J
- 1778697-55-4
Molecular Weight
355.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2020-04-02
- Modify:2024-12-28
Chemical Structure Depiction
3-[(2S,3R,11bR)-2-hydroxy-9,10-bis(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-2-methylpropanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C19H27NO5/c1-11(19(22)23)6-13-10-20-5-4-12-7-17(24-2)18(25-3)8-14(12)15(20)9-16(13)21/h7-8,11,13,15-16,21H,4-6,9-10H2,1-3H3,(H,22,23)/t11?,13-,15-,16+/m1/s1/i2D3,3D3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
YKUYTZDBKXGBRU-KXZLISBASA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
[2H]C([2H])([2H])OC1=C(C=C2[C@H]3C[C@@H]([C@@H](CN3CCC2=C1)CC(C)C(=O)O)O)OC([2H])([2H])[2H]
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C19H27NO5
Computed by PubChem 2.1 (PubChem release 2019.06.18)
1778697-55-4
- PUK32WSH6J
- Deutetrabenazine metabolite M1
- D6-tetrabenazine metabolite M1
- UNII-PUK32WSH6J
- 1778697-55-4
- 1,3,4,6,7,11b-Hexahydro-2-hydroxy-9,10-di(methoxy-d3)-alpha-methyl-2H-benzo(a)quinolizine-3-propanoic acid, (2R,3S,11bS)-rel-
- 2H-Benzo(a)quinolizine-3-propanoic acid, 1,3,4,6,7,11b-hexahydro-2-hydroxy-9,10-di(methoxy-d3)-alpha-methyl-, (2R,3S,11bS)-rel-
- 1,3,4,6,7,11B-HEXAHYDRO-2-HYDROXY-9,10-DI(METHOXY-D3)-.ALPHA.-METHYL-2H-BENZO(A)QUINOLIZINE-3-PROPANOIC ACID, (2R,3S,11BS)-REL-
- 2H-BENZO(A)QUINOLIZINE-3-PROPANOIC ACID, 1,3,4,6,7,11B-HEXAHYDRO-2-HYDROXY-9,10-DI(METHOXY-D3)-.ALPHA.-METHYL-, (2R,3S,11BS)-REL-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
355.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-0.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
355.22658344 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
355.22658344 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
79.2Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
473
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
6
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplus1,3,4,6,7,11b-Hexahydro-2-hydroxy-9,10-di(methoxy-d3)-alpha-methyl-2H-benzo(a)quinolizine-3-propanoic acid, (2R,3S,11bS)-rel-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=1778697554ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking1,3,4,6,7,11B-HEXAHYDRO-2-HYDROXY-9,10-DI(METHOXY-D3)-.ALPHA.-METHYL-2H-BENZO(A)QUINOLIZINE-3-PROPANOIC ACID, (2R,3S,11BS)-REL-https://gsrs.ncats.nih.gov/ginas/app/beta/substances/PUK32WSH6J
- PubChem
CONTENTS