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Chemical structure of Carboxyamidotriazole Orotate

GC39646

Carboxyamidotriazole Orotate

Also known as 5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide;2,4-dioxo-1H-pyrimidine-6-carboxylic acid

Carboxyamidotriazole Orotate (L-651582 Orotate) is the orotate salt form of Carboxyamidotriazole (CAI), an orally bioavailable signal transduction inhibitor

ChemicalCAS187739-60-2MW580.76FormulaC22H16Cl3N7O6
CAS number
187739-60-2
Molecular weight
580.76
Formula
C22H16Cl3N7O6
Solubility
DMSO： 5 mg/mL (8·61 mM)
InChIKey
MNWOBDDXRRBONM-UHFFFAOYSA-N
Catalogue number
GC39646
Brand
GLPBIO
Computed properties PubChem CID 11599548 · TPSA 212 Ų · H-bond donors 5 · H-bond acceptors 9
TPSA
212 Ų
H-bond donors
5
H-bond acceptors
9
Rotatable bonds
6
Heavy atoms
38

SMILES C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2Cl)CN3C(=C(N=N3)C(=O)N)N)Cl)Cl.C1=C(NC(=O)NC1=O)C(=O)O

Computed descriptors from PubChem (CID 11599548), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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