2,4-dioxo-1H-pyrimidine-6-carboxylic acid;phosphono dihydrogen phosphate

C5H8N2O11P2 — CID 118539946

IUPAC2,4-dioxo-1H-pyrimidine-6-carboxylic acid;phosphono dihydrogen phosphate
SMILESO=C(O)c1cc(=O)[nH]c(=O)[nH]1.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C5H4N2O4.H4O7P2/c8-3-1-2(4(9)10)6-5(11)7-3;1-8(2,3)7-9(4,5)6/h1H,(H,9,10)(H2,6,7,8,11);(H2,1,2,3)(H2,4,5,6)
InChIKeyWFTJZLYLPQXHDH-UHFFFAOYSA-N
MW334.07 g/mol
LogP-2.05
Rot. Bonds3

About 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;phosphono dihydrogen phosphate

2,4-dioxo-1H-pyrimidine-6-carboxylic acid;phosphono dihydrogen phosphate (PubChem CID 118539946) has the molecular formula C5H8N2O11P2 and a molecular weight of 334.07 g/mol. Its IUPAC name is 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name2,4-dioxo-1H-pyrimidine-6-carboxylic acid;phosphono dihydrogen phosphate
PubChem CID118539946
Molecular FormulaC5H8N2O11P2
Molecular Weight334.07 g/mol
Exact Mass333.96
IUPAC Name2,4-dioxo-1H-pyrimidine-6-carboxylic acid;phosphono dihydrogen phosphate
SMILESO=C(O)c1cc(=O)[nH]c(=O)[nH]1.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C5H4N2O4.H4O7P2/c8-3-1-2(4(9)10)6-5(11)7-3;1-8(2,3)7-9(4,5)6/h1H,(H,9,10)(H2,6,7,8,11);(H2,1,2,3)(H2,4,5,6)
InChIKeyWFTJZLYLPQXHDH-UHFFFAOYSA-N
XLogP-2.05
TPSA227.31 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.07
LogP ≤ 5-2.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,4-dioxo-1H-pyrimidine-6-carboxylic acid;nickel
CID 174829099
6-(2-methylpropanoyl)-1H-pyrimidine-2,4-dione
CID 58482877
(2,4-dioxo-1H-pyrimidin-6-yl) dihydrogen phosphate
CID 11333245
N-iodo-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 129203750
calcium;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate
CID 136794843
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-N-pyrimidin-2-yl-1H-pyrimidine-6-carboxamide
CID 110698347
N,N-diethyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 60635867
trimethylstannyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 16709849
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;7H-purin-6-amine
CID 71761480
(5-aminotriazol-1-yl)carbamic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 68729461

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;phosphono dihydrogen phosphate?
The IUPAC name of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;phosphono dihydrogen phosphate (CID 118539946) is 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;phosphono dihydrogen phosphate.
What is the SMILES notation for 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;phosphono dihydrogen phosphate?
The canonical SMILES for 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;phosphono dihydrogen phosphate is O=C(O)c1cc(=O)[nH]c(=O)[nH]1.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;phosphono dihydrogen phosphate?
The InChIKey is WFTJZLYLPQXHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4.H4O7P2/c8-3-1-2(4(9)10)6-5(11)7-3;1-8(2,3)7-9(4,5)6/h1H,(H,9,10)(H2,6,7,8,11);(H2,1,2,3)(H2,4,5,6).
What are the key properties of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;phosphono dihydrogen phosphate?
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;phosphono dihydrogen phosphate has a molecular weight of 334.07 g/mol, XLogP of -2.05, 3 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;phosphono dihydrogen phosphate is sourced from PubChem (CID 118539946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).