L-Carnitine orotate

C12H19N3O7CAS 160468-17-7317.30 g/mol

Open in Covalent MOL file
N+OHOO−OHOOHNOHN
AlcoholCarboxylic acidPhenolQuaternary ammonium

Properties

Molecular formula
C12H19N3O7
Molar mass
317.30 g/mol
Exact mass
317.1223 Da
logP
-2.22Crippen estimate
Polar surface area
163.9 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
5
Stereocentres
Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
160468-17-7
SMILES
C[N+](C)(C)C[C@H](O)CC(=O)[O-].O=C(O)c1cc(O)nc(O)n1
InChIKey
MBULCFMSBDQQQT-FYZOBXCZSA-N
InChI
InChI=1S/C7H15NO3.C5H4N2O4/c1-8(2,3)5-6(9)4-7(10)11;8-3-1-2(4(9)10)6-5(11)7-3/h6,9H,4-5H2,1-3H3;1H,(H,9,10)(H2,6,7,8,11)/t6-;/m1./s1

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Names and synonyms

5 names
  • 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, (2R)-, 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylate (1:1)
  • 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, (R)-, salt with 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid (1:1)
  • 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, (2R)-, salt with 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid (1:1)
  • 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, ion(1-), (R)-3-carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium
  • 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, ion(1-), (2R)-3-carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium

Work with L-Carnitine orotate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Orotic acid monohydrate50887-69-9Hydrate (-)-Carnitine541-15-1Parent compound (±)-Carnitine461-06-3Parent compound, stereo not defined Orotic acid65-86-1Parent compound (+)-Carnitine541-14-0Parent compound, enantiomer Carnitine chloride461-05-2Salt, stereo not defined Orazamide2574-78-9Salt L-(-)-Carnitine hydrochloride6645-46-1Salt Carnitine tartrate36687-82-8Salt (S)-3-Carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride10017-44-4Salt, enantiomer Potassium orotate24598-73-0Salt Magnesium orotate34717-03-8Salt

Similar compounds

Methyl 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylate6153-44-239 % similar (±)-Acetylcarnitine chloride2504-11-233 % similar Acetyl L-carnitine hydrochloride5080-50-233 % similar 6-Hydroxypyrimidine-4-carboxylic acid6299-87-233 % similar Acetyl-DL-carnitine14992-62-232 % similar Citrazinic acid99-11-632 % similar Dromos119793-66-731 % similar 6-Hydroxypicolinic acid19621-92-230 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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