chempirical

Orotic acid monohydrate

C5H6N2O5CAS 50887-69-9174.11 g/mol

Open in Covalent MOL file
H2OOHOOHNOHN
Carboxylic acidPhenol

Properties

Molecular formula
C5H6N2O5
Molar mass
174.11 g/mol
Exact mass
174.0277 Da
Melting point
334 °C
logP
-1.24Crippen estimate
Polar surface area
135.0 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
1

Identifiers

CAS number
50887-69-9
SMILES
O.O=C(O)c1cc(O)nc(O)n1
InChIKey
YXUZGLGRBBHYFZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O4.H2O/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);1H2

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Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, hydrate (1:1)
  • 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, monohydrate
  • 2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid hydrate
  • 2,6-Dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid hydrate

Work with Orotic acid monohydrate

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

Similar compounds

Orotic acid65-86-190 % similar Magnesium orotate34717-03-858 % similar Orazamide2574-78-953 % similar Potassium orotate24598-73-051 % similar Lithium orotate5266-20-651 % similar Methyl 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylate6153-44-251 % similar L-Carnitine orotate160468-17-751 % similar 6-Hydroxypyrimidine-4-carboxylic acid6299-87-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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