2,3,4,6-tetradeuterio-5-[(1R)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol

C9H13NO2 — CID 25177762

IUPAC2,3,4,6-tetradeuterio-5-[(1R)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol
SMILES[2H]c1c([2H])c(O)c([2H])c([C@@H](O)C([2H])([2H])NC([2H])([2H])[2H])c1[2H]
InChIInChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1/i1D3,2D,3D,4D,5D,6D2
InChIKeySONNWYBIRXJNDC-MNOSIEOQSA-N
MW176.26 g/mol
LogP0.64
Rot. Bonds4

About 2,3,4,6-tetradeuterio-5-[(1R)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol

2,3,4,6-tetradeuterio-5-[(1R)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol (PubChem CID 25177762) has the molecular formula C9H13NO2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2,3,4,6-tetradeuterio-5-[(1R)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol.

Molecular Properties

Compound Name2,3,4,6-tetradeuterio-5-[(1R)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol
PubChem CID25177762
Molecular FormulaC9H13NO2
Molecular Weight176.26 g/mol
Exact Mass176.15
IUPAC Name2,3,4,6-tetradeuterio-5-[(1R)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol
SMILES[2H]c1c([2H])c(O)c([2H])c([C@@H](O)C([2H])([2H])NC([2H])([2H])[2H])c1[2H]
InChIInChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1/i1D3,2D,3D,4D,5D,6D2
InChIKeySONNWYBIRXJNDC-MNOSIEOQSA-N
XLogP0.64
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetradeuterio-5-[(1R)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol?
The IUPAC name of 2,3,4,6-tetradeuterio-5-[(1R)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol (CID 25177762) is 2,3,4,6-tetradeuterio-5-[(1R)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol.
What is the SMILES notation for 2,3,4,6-tetradeuterio-5-[(1R)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol?
The canonical SMILES for 2,3,4,6-tetradeuterio-5-[(1R)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol is [2H]c1c([2H])c(O)c([2H])c([C@@H](O)C([2H])([2H])NC([2H])([2H])[2H])c1[2H].
What is the InChIKey of 2,3,4,6-tetradeuterio-5-[(1R)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol?
The InChIKey is SONNWYBIRXJNDC-MNOSIEOQSA-N. The full InChI is InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1/i1D3,2D,3D,4D,5D,6D2.
What are the key properties of 2,3,4,6-tetradeuterio-5-[(1R)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol?
2,3,4,6-tetradeuterio-5-[(1R)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol has a molecular weight of 176.26 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetradeuterio-5-[(1R)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol is sourced from PubChem (CID 25177762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).