6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylphosphonic acid

C11H19N2O5P — CID 10709846

IUPAC6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylphosphonic acid
SMILESCc1cn(CCCCCCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H19N2O5P/c1-9-8-13(11(15)12-10(9)14)6-4-2-3-5-7-19(16,17)18/h8H,2-7H2,1H3,(H,12,14,15)(H2,16,17,18)
InChIKeySXJHSWBYPAEGQE-UHFFFAOYSA-N
MW290.26 g/mol
LogP0.58
Rot. Bonds7

About 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylphosphonic acid

6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylphosphonic acid (PubChem CID 10709846) has the molecular formula C11H19N2O5P and a molecular weight of 290.26 g/mol. Its IUPAC name is 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylphosphonic acid.

Molecular Properties

Compound Name6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylphosphonic acid
PubChem CID10709846
Molecular FormulaC11H19N2O5P
Molecular Weight290.26 g/mol
Exact Mass290.10
IUPAC Name6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylphosphonic acid
SMILESCc1cn(CCCCCCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H19N2O5P/c1-9-8-13(11(15)12-10(9)14)6-4-2-3-5-7-19(16,17)18/h8H,2-7H2,1H3,(H,12,14,15)(H2,16,17,18)
InChIKeySXJHSWBYPAEGQE-UHFFFAOYSA-N
XLogP0.58
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylphosphonic acid?
The IUPAC name of 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylphosphonic acid (CID 10709846) is 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylphosphonic acid.
What is the SMILES notation for 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylphosphonic acid?
The canonical SMILES for 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylphosphonic acid is Cc1cn(CCCCCCP(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylphosphonic acid?
The InChIKey is SXJHSWBYPAEGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O5P/c1-9-8-13(11(15)12-10(9)14)6-4-2-3-5-7-19(16,17)18/h8H,2-7H2,1H3,(H,12,14,15)(H2,16,17,18).
What are the key properties of 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylphosphonic acid?
6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylphosphonic acid has a molecular weight of 290.26 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexylphosphonic acid is sourced from PubChem (CID 10709846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).