calcium;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate

C10H6CaN4O8 — CID 136794843

IUPACcalcium;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate
SMILESO=C(O)c1cc(=O)[nH]c(=O)[nH]1.O=C([O-])c1cc(=O)[nH]c([O-])n1.[Ca+2]
InChIInChI=1S/2C5H4N2O4.Ca/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H,(H,9,10)(H2,6,7,8,11);/q;;+2/p-2
InChIKeySZKLQJZEAFLPDA-UHFFFAOYSA-L
MW350.26 g/mol
LogP-4.41
Rot. Bonds2

About calcium;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate

calcium;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 136794843) has the molecular formula C10H6CaN4O8 and a molecular weight of 350.26 g/mol. Its IUPAC name is calcium;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namecalcium;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID136794843
Molecular FormulaC10H6CaN4O8
Molecular Weight350.26 g/mol
Exact Mass349.98
IUPAC Namecalcium;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate
SMILESO=C(O)c1cc(=O)[nH]c(=O)[nH]1.O=C([O-])c1cc(=O)[nH]c([O-])n1.[Ca+2]
InChIInChI=1S/2C5H4N2O4.Ca/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H,(H,9,10)(H2,6,7,8,11);/q;;+2/p-2
InChIKeySZKLQJZEAFLPDA-UHFFFAOYSA-L
XLogP-4.41
TPSA211.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 5-4.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-dioxo-1H-pyrimidine-6-carboxylic acid;nickel
CID 174829099
silver 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 12853056
2,4-dioxo-1H-pyrimidine-6-carboxylate;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;pyridin-1-ium-4-amine
CID 139204659
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;phosphono dihydrogen phosphate
CID 118539946
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;7H-purin-6-amine
CID 71761480
magnesium;2,4-dioxo-1H-pyrimidine-6-carboxylate;2-methylbut-2-enoate
CID 175137318
(5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 68729461
2,4-dioxo-N-pyrimidin-2-yl-1H-pyrimidine-6-carboxamide
CID 110698347
trimethylstannyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 16709849
N-iodo-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 129203750
6-(2-methylpropanoyl)-1H-pyrimidine-2,4-dione
CID 58482877
3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pyridine-2-carboxylic acid
CID 104739610

Frequently Asked Questions

What is the IUPAC name of calcium;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of calcium;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate (CID 136794843) is calcium;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for calcium;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for calcium;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate is O=C(O)c1cc(=O)[nH]c(=O)[nH]1.O=C([O-])c1cc(=O)[nH]c([O-])n1.[Ca+2].
What is the InChIKey of calcium;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is SZKLQJZEAFLPDA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H4N2O4.Ca/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H,(H,9,10)(H2,6,7,8,11);/q;;+2/p-2.
What are the key properties of calcium;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate?
calcium;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 350.26 g/mol, XLogP of -4.41, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 136794843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).