1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yloxymethylphosphonic acid

C9H15N2O6P — CID 46231939

IUPAC1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yloxymethylphosphonic acid
SMILESCc1cn(CC(C)OCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H15N2O6P/c1-6-3-11(9(13)10-8(6)12)4-7(2)17-5-18(14,15)16/h3,7H,4-5H2,1-2H3,(H,10,12,13)(H2,14,15,16)
InChIKeyXIZPVMOLDUEBMU-UHFFFAOYSA-N
MW278.20 g/mol
LogP-0.61
Rot. Bonds5

About 1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yloxymethylphosphonic acid

1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yloxymethylphosphonic acid (PubChem CID 46231939) has the molecular formula C9H15N2O6P and a molecular weight of 278.20 g/mol. Its IUPAC name is 1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yloxymethylphosphonic acid.

Molecular Properties

Compound Name1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yloxymethylphosphonic acid
PubChem CID46231939
Molecular FormulaC9H15N2O6P
Molecular Weight278.20 g/mol
Exact Mass278.07
IUPAC Name1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yloxymethylphosphonic acid
SMILESCc1cn(CC(C)OCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H15N2O6P/c1-6-3-11(9(13)10-8(6)12)4-7(2)17-5-18(14,15)16/h3,7H,4-5H2,1-2H3,(H,10,12,13)(H2,14,15,16)
InChIKeyXIZPVMOLDUEBMU-UHFFFAOYSA-N
XLogP-0.61
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yloxymethylphosphonic acid?
The IUPAC name of 1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yloxymethylphosphonic acid (CID 46231939) is 1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yloxymethylphosphonic acid.
What is the SMILES notation for 1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yloxymethylphosphonic acid?
The canonical SMILES for 1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yloxymethylphosphonic acid is Cc1cn(CC(C)OCP(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of 1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yloxymethylphosphonic acid?
The InChIKey is XIZPVMOLDUEBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2O6P/c1-6-3-11(9(13)10-8(6)12)4-7(2)17-5-18(14,15)16/h3,7H,4-5H2,1-2H3,(H,10,12,13)(H2,14,15,16).
What are the key properties of 1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yloxymethylphosphonic acid?
1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yloxymethylphosphonic acid has a molecular weight of 278.20 g/mol, XLogP of -0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yloxymethylphosphonic acid is sourced from PubChem (CID 46231939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).