1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid

C10H13N2O10P — CID 162821765

IUPAC1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H13N2O10P/c13-5-1-7(22-6(5)3-21-23(18,19)20)12-2-4(9(15)16)8(14)11-10(12)17/h2,5-7,13H,1,3H2,(H,15,16)(H,11,14,17)(H2,18,19,20)
InChIKeyYJPIHSPFORSHEC-UHFFFAOYSA-N
MW352.19 g/mol
LogP-2.01
Rot. Bonds5

About 1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid

1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 162821765) has the molecular formula C10H13N2O10P and a molecular weight of 352.19 g/mol. Its IUPAC name is 1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID162821765
Molecular FormulaC10H13N2O10P
Molecular Weight352.19 g/mol
Exact Mass352.03
IUPAC Name1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H13N2O10P/c13-5-1-7(22-6(5)3-21-23(18,19)20)12-2-4(9(15)16)8(14)11-10(12)17/h2,5-7,13H,1,3H2,(H,15,16)(H,11,14,17)(H2,18,19,20)
InChIKeyYJPIHSPFORSHEC-UHFFFAOYSA-N
XLogP-2.01
TPSA188.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 5-2.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
CID 18531019
CID 18531019
[(2R,3S,5R)-3-hydroxy-5-[5-(2-methylpropylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 137350080
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;2-methoxyacetic acid
CID 67607703
[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 53363638
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
[(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90663794
2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid
CID 10407385
[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl phosphono hydrogen phosphate
CID 127258039
2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67605340

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 162821765) is 1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid is O=C(O)c1cn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is YJPIHSPFORSHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2O10P/c13-5-1-7(22-6(5)3-21-23(18,19)20)12-2-4(9(15)16)8(14)11-10(12)17/h2,5-7,13H,1,3H2,(H,15,16)(H,11,14,17)(H2,18,19,20).
What are the key properties of 1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 352.19 g/mol, XLogP of -2.01, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 162821765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).