1,2,3,6-Tetrahydro-5-nitro-2,6-dioxo-4-pyrimidinecarboxylic acid
Basic information
- CAS
17687-24-0- Standard SMILES
O=C(O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]- InChIKey
OPGJGRWULGFTOS-UHFFFAOYSA-N- Molecular formula
- C5H3N3O6
- Average molar mass
- 201.09 g/mol
- Monoisotopic mass
- 201.00218482
Names & identifiers
- Preferred name
- 1,2,3,6-Tetrahydro-5-nitro-2,6-dioxo-4-pyrimidinecarboxylic acid
- IUPAC
- 5-nitro-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
- English name
- 5-Nitroorotic acid
- Molecular formula
- C5H3N3O6
- Molecular weight
- 201.09
Names & synonyms
17687-24-01,2,3,6-Tetrahydro-5-nitro-2,6-dioxo-4-pyrimidinecarboxylic acidRefChem:10519485-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid5-Nitroorotic acid5-nitro-2,4-dioxo-1H-pyrimidine-6-carboxylic acid60779-49-92,6-dihydroxy-5-nitropyrimidine-4-carboxylic acid4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-nitro-2,6-dioxo-MFCD00102613NSC432485 Nitroorotic Acid
Show more names
NITRO-OROTIC ACID2,4-DIHYDROXY-5-NITRO-6-CARBOXYPYRIMIDINE2,6-Dihydroxy-5-nitro-pyrimidine-4-carboxylic acid1,2,3,6-tetrahydro-5-nitro-2,6-dioxopyrimidine-4-carboxylic acid1,2,3,6-Tetrahydro-5-nitro-2,6-dioxo-4-pyrimidinecarboxylicacid
Orotic acid, 5-nitro-5-Nitro-6-carboxyuracilGS4UZL3B26SCHEMBL1088411SCHEMBL9466058CHEMBL16149355-Nitrouracil-6-carboxylic acidDTXSID10938865
Database identifiers
- CAS
17687-24-0、60779-49-9- PubChem CID
- 103442
- DTXSID
DTXSID10938865- ChEMBL
CHEMBL1614935- UNII
- GS4UZL3B26
- EC Number
- 241-671-1、262-426-5
- Nikkaji
- J264.919E
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 377
Physicochemical properties
- Density
- 1.95 · 1.95±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- -0.1 · -0.10±0.20(Predicted)
- Appearance
- White to off-white Solid
Chemistry & industry
Applications
Uses5-Nitroorotic acid (cas# 17687-24-0) is used in mol. docking predicted selectivity of different classes of antiparasitic plant-derived terpenoid towards Leishmania protein target that was useful in fragment or structure-based antileishmanial drug design and development.
Upstream & downstream products
Downstream products
Related reactions
1 records
Compound notes
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