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

C9H15N2O5P — CID 57341126

IUPAC4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylphosphonic acid
SMILESCc1cn(CCCCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H15N2O5P/c1-7-6-11(9(13)10-8(7)12)4-2-3-5-17(14,15)16/h6H,2-5H2,1H3,(H,10,12,13)(H2,14,15,16)
InChIKeyFGQNFHLFURFTTJ-UHFFFAOYSA-N
MW262.20 g/mol
LogP-0.20
Rot. Bonds5

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

4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylphosphonic acid (PubChem CID 57341126) has the molecular formula C9H15N2O5P and a molecular weight of 262.20 g/mol. Its IUPAC name is 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylphosphonic acid.

Molecular Properties

Compound Name4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylphosphonic acid
PubChem CID57341126
Molecular FormulaC9H15N2O5P
Molecular Weight262.20 g/mol
Exact Mass262.07
IUPAC Name4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylphosphonic acid
SMILESCc1cn(CCCCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H15N2O5P/c1-7-6-11(9(13)10-8(7)12)4-2-3-5-17(14,15)16/h6H,2-5H2,1H3,(H,10,12,13)(H2,14,15,16)
InChIKeyFGQNFHLFURFTTJ-UHFFFAOYSA-N
XLogP-0.20
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 5-0.20
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 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylphosphonic acid?
The IUPAC name of 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylphosphonic acid (CID 57341126) is 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylphosphonic acid.
What is the SMILES notation for 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylphosphonic acid?
The canonical SMILES for 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylphosphonic acid is Cc1cn(CCCCP(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylphosphonic acid?
The InChIKey is FGQNFHLFURFTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2O5P/c1-7-6-11(9(13)10-8(7)12)4-2-3-5-17(14,15)16/h6H,2-5H2,1H3,(H,10,12,13)(H2,14,15,16).
What are the key properties of 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylphosphonic acid?
4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylphosphonic acid has a molecular weight of 262.20 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2,4-dioxopyrimidin-1-yl)butylphosphonic acid is sourced from PubChem (CID 57341126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).