[2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxymethylphosphonic acid

C14H19N2O7P — CID 25121232

IUPAC[2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxymethylphosphonic acid
SMILESCc1cn(C2C3CC4C(COC42)C3OCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C14H19N2O7P/c1-6-3-16(14(18)15-13(6)17)10-8-2-7-9(4-22-12(7)10)11(8)23-5-24(19,20)21/h3,7-12H,2,4-5H2,1H3,(H,15,17,18)(H2,19,20,21)
InChIKeyQUYLMVISADWVBB-UHFFFAOYSA-N
MW358.29 g/mol
LogP-0.43
Rot. Bonds4

About [2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxymethylphosphonic acid

[2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxymethylphosphonic acid (PubChem CID 25121232) has the molecular formula C14H19N2O7P and a molecular weight of 358.29 g/mol. Its IUPAC name is [2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxymethylphosphonic acid
PubChem CID25121232
Molecular FormulaC14H19N2O7P
Molecular Weight358.29 g/mol
Exact Mass358.09
IUPAC Name[2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxymethylphosphonic acid
SMILESCc1cn(C2C3CC4C(COC42)C3OCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C14H19N2O7P/c1-6-3-16(14(18)15-13(6)17)10-8-2-7-9(4-22-12(7)10)11(8)23-5-24(19,20)21/h3,7-12H,2,4-5H2,1H3,(H,15,17,18)(H2,19,20,21)
InChIKeyQUYLMVISADWVBB-UHFFFAOYSA-N
XLogP-0.43
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)cycloheptyl]oxymethylphosphonic acid
CID 10687989
1-[(2R)-4,5-dihydroxyoxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25134798
1-[(2R,4S,5R)-4,5-dihydroxyoxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14079545
[(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
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
CID 18531019
CID 18531019
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
hydroxymethyl-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 10382350
1-[(3R,3aR,5S,6R,6aR)-3,6-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-5-methylpyrimidine-2,4-dione
CID 10869335
1-[(1S,4S,5R,7R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 10825887

Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxymethylphosphonic acid?
The IUPAC name of [2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxymethylphosphonic acid (CID 25121232) is [2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxymethylphosphonic acid.
What is the SMILES notation for [2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxymethylphosphonic acid?
The canonical SMILES for [2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxymethylphosphonic acid is Cc1cn(C2C3CC4C(COC42)C3OCP(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of [2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxymethylphosphonic acid?
The InChIKey is QUYLMVISADWVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2O7P/c1-6-3-16(14(18)15-13(6)17)10-8-2-7-9(4-22-12(7)10)11(8)23-5-24(19,20)21/h3,7-12H,2,4-5H2,1H3,(H,15,17,18)(H2,19,20,21).
What are the key properties of [2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxymethylphosphonic acid?
[2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxymethylphosphonic acid has a molecular weight of 358.29 g/mol, XLogP of -0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxymethylphosphonic acid is sourced from PubChem (CID 25121232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).