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

C10H17N2O6P — CID 10640578

IUPAC4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxymethylphosphonic acid
SMILESCc1cn(CCCCOCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C10H17N2O6P/c1-8-6-12(10(14)11-9(8)13)4-2-3-5-18-7-19(15,16)17/h6H,2-5,7H2,1H3,(H,11,13,14)(H2,15,16,17)
InChIKeySQWFDWDJZBJOCK-UHFFFAOYSA-N
MW292.23 g/mol
LogP-0.22
Rot. Bonds7

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

4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxymethylphosphonic acid (PubChem CID 10640578) has the molecular formula C10H17N2O6P and a molecular weight of 292.23 g/mol. Its IUPAC name is 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxymethylphosphonic acid.

Molecular Properties

Compound Name4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxymethylphosphonic acid
PubChem CID10640578
Molecular FormulaC10H17N2O6P
Molecular Weight292.23 g/mol
Exact Mass292.08
IUPAC Name4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxymethylphosphonic acid
SMILESCc1cn(CCCCOCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C10H17N2O6P/c1-8-6-12(10(14)11-9(8)13)4-2-3-5-18-7-19(15,16)17/h6H,2-5,7H2,1H3,(H,11,13,14)(H2,15,16,17)
InChIKeySQWFDWDJZBJOCK-UHFFFAOYSA-N
XLogP-0.22
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxymethylphosphonic acid?
The IUPAC name of 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxymethylphosphonic acid (CID 10640578) is 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxymethylphosphonic acid.
What is the SMILES notation for 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxymethylphosphonic acid?
The canonical SMILES for 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxymethylphosphonic acid is Cc1cn(CCCCOCP(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxymethylphosphonic acid?
The InChIKey is SQWFDWDJZBJOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O6P/c1-8-6-12(10(14)11-9(8)13)4-2-3-5-18-7-19(15,16)17/h6H,2-5,7H2,1H3,(H,11,13,14)(H2,15,16,17).
What are the key properties of 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxymethylphosphonic acid?
4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxymethylphosphonic acid has a molecular weight of 292.23 g/mol, XLogP of -0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxymethylphosphonic acid is sourced from PubChem (CID 10640578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).