orotic acid   

GtoPdb Ligand ID: 4690

Synonyms: orotate
Comment: Orotic acid has been assigned an INN in its own right and is also a component of the INN-assigned compound orazamide.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 1
Topological polar surface area 103.02
Molecular weight 156.02
XLogP -0.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=c1[nH]c(=O)[nH]c(c1)C(=O)O
Isomeric SMILES O=c1[nH]c(=O)[nH]c(c1)C(=O)O
InChI InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
InChI Key PXQPEWDEAKTCGB-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
International Nonproprietary Names
INN number INN
2957 orazamide
3502 orotic acid
Synonyms
orotate
Database Links
CAS Registry No. 65-86-1 (source: Scifinder)
ChEBI CHEBI:16742
ChEMBL Ligand CHEMBL1235017
DrugCentral Ligand 3402
GtoPdb PubChem SID 178101403
PubChem CID 967
RCSB PDB Ligand ORO
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Wikipedia Orotic_acid