Basic information
- CAS
17687-24-0- Standard SMILES
O=C(O)c1c([N+](=O)[O-])[nH]c(=O)[nH]c1=O- InChIKey
BVZVDEKFVBDETH-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-dioxopyrimidine-4-carboxylic acid
- IUPAC
- 6-nitro-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
- English name
- 5-Nitroorotic acid
- Molecular formula
- C5H3N3O6
- Molecular weight
- 201.09
Names & synonyms
EINECS 241-671-11,2,3,6-Tetrahydro-5-nitro-2,6-dioxopyrimidine-4-carboxylic acidNSC 43248NITRO-OROTIC ACID5-Nitroorotic acid2,4-DIHYDROXY-5-NITRO-6-CARBOXYPYRIMIDINE5-nitro-2,4-dioxo-1H-pyriMidine-6-carboxylic acid2,6-Dihydroxy-5-nitro-pyrimidine-4-carboxylic acid1,2,3,6-TETRAHYDRO-5-NITRO-2,6-DIOXO-4-PYRIMIDINECARBOXYLIC ACID4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-nitro-2,6-dioxo-1,2,3,6-Tetrahydro-5-nitro-2,6-dioxo-4-pyrimidinecarboxylicacid
Database identifiers
- CAS
17687-24-0- PubChem CID
- 87238
Properties
Computed structural properties
- XLogP
- -0.6
- 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
Suppliers48 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Aladdin Scientific[email protected]
上海康恩博科技有限公司（科小研试剂）400-1388-521 17673770086 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海钰康生物科技有限公司18939844854 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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