(3S,4R)-3,4,5,5-tetradeuterio-4-[dideuterio-[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one

C12H18N2O2 — CID 58225399

About (3S,4R)-3,4,5,5-tetradeuterio-4-[dideuterio-[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one

(3S,4R)-3,4,5,5-tetradeuterio-4-[dideuterio-[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one (PubChem CID 58225399) has the molecular formula C12H18N2O2 and a molecular weight of 235.37 g/mol. Its IUPAC name is (3S,4R)-3,4,5,5-tetradeuterio-4-[dideuterio-[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one.

Molecular Properties

• Compound Name: (3S,4R)-3,4,5,5-tetradeuterio-4-[dideuterio-[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
• PubChem CID: 58225399
• Molecular Formula: C12H18N2O2
• Molecular Weight: 235.37 g/mol
• Exact Mass: 235.22
• IUPAC Name: (3S,4R)-3,4,5,5-tetradeuterio-4-[dideuterio-[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
• SMILES: [2H]c1nc(C)n(C([2H])([2H])[2H])c1C([2H])([2H])[C@@]1([2H])C([2H])([2H])OC(=O)[C@@]1([2H])CC([2H])([2H])[2H]
• InChI: InChI=1S/C12H18N2O2/c1-4-11-9(7-16-12(11)15)5-10-6-13-8(2)14(10)3/h6,9,11H,4-5,7H2,1-3H3/t9-,11-/m0/s1/i1D3,3D3,5D2,6D,7D2,9D,11D
• InChIKey: GEQJWOJTKFWRQO-WNYIKMDKSA-N
• XLogP: 1.47
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	235.37
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4,5,5-tetradeuterio-4-[dideuterio-[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one?

The IUPAC name of (3S,4R)-3,4,5,5-tetradeuterio-4-[dideuterio-[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one (CID 58225399) is (3S,4R)-3,4,5,5-tetradeuterio-4-[dideuterio-[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one.

What is the SMILES notation for (3S,4R)-3,4,5,5-tetradeuterio-4-[dideuterio-[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one?

The canonical SMILES for (3S,4R)-3,4,5,5-tetradeuterio-4-[dideuterio-[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one is [2H]c1nc(C)n(C([2H])([2H])[2H])c1C([2H])([2H])[C@@]1([2H])C([2H])([2H])OC(=O)[C@@]1([2H])CC([2H])([2H])[2H].

What is the InChIKey of (3S,4R)-3,4,5,5-tetradeuterio-4-[dideuterio-[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one?

The InChIKey is GEQJWOJTKFWRQO-WNYIKMDKSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-11-9(7-16-12(11)15)5-10-6-13-8(2)14(10)3/h6,9,11H,4-5,7H2,1-3H3/t9-,11-/m0/s1/i1D3,3D3,5D2,6D,7D2,9D,11D.

What are the key properties of (3S,4R)-3,4,5,5-tetradeuterio-4-[dideuterio-[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one?

(3S,4R)-3,4,5,5-tetradeuterio-4-[dideuterio-[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one has a molecular weight of 235.37 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3,4,5,5-tetradeuterio-4-[dideuterio-[5-deuterio-2-methyl-3-(trideuteriomethyl)imidazol-4-yl]methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one is sourced from PubChem (CID 58225399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).