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Chemical structure of Rupatadine D4 fumarate

GC61256

Rupatadine D4 fumarate

Also known as (E)-but-2-enedioic acid;13-chloro-2-[2,2,6,6-tetradeuterio-1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

Rupatadine D4 fumarate (UR-12592 D4 fumarate) is a deuterium labeled Rupatadine fumarate

ChemicalCAS1795153-63-7MW536.05FormulaC30H26D4ClN3O4
CAS number
1795153-63-7
Molecular weight
536.05
Formula
C30H26D4ClN3O4
InChIKey
JYBLCDXVHQWMSU-IKABZUPCSA-N
Catalogue number
GC61256
Brand
GLPBIO
Computed properties PubChem CID 71752142 · TPSA 104 Ų · H-bond donors 2 · H-bond acceptors 7
TPSA
104 Ų
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
4
Heavy atoms
38

SMILES [2H]C1(CC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC(N1CC5=CN=CC(=C5)C)([2H])[2H])[2H].C(=C/C(=O)O)\C(=O)O

Computed descriptors from PubChem (CID 71752142), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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