7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptylphosphonic acid

C12H21N2O5P — CID 10663547

IUPAC7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptylphosphonic acid
SMILESCc1cn(CCCCCCCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C12H21N2O5P/c1-10-9-14(12(16)13-11(10)15)7-5-3-2-4-6-8-20(17,18)19/h9H,2-8H2,1H3,(H,13,15,16)(H2,17,18,19)
InChIKeyQIFYPUZLUKPFTI-UHFFFAOYSA-N
MW304.28 g/mol
LogP0.97
Rot. Bonds8

About 7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptylphosphonic acid

7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptylphosphonic acid (PubChem CID 10663547) has the molecular formula C12H21N2O5P and a molecular weight of 304.28 g/mol. Its IUPAC name is 7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptylphosphonic acid.

Molecular Properties

Compound Name7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptylphosphonic acid
PubChem CID10663547
Molecular FormulaC12H21N2O5P
Molecular Weight304.28 g/mol
Exact Mass304.12
IUPAC Name7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptylphosphonic acid
SMILESCc1cn(CCCCCCCP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C12H21N2O5P/c1-10-9-14(12(16)13-11(10)15)7-5-3-2-4-6-8-20(17,18)19/h9H,2-8H2,1H3,(H,13,15,16)(H2,17,18,19)
InChIKeyQIFYPUZLUKPFTI-UHFFFAOYSA-N
XLogP0.97
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 50.97
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 7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptylphosphonic acid?
The IUPAC name of 7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptylphosphonic acid (CID 10663547) is 7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptylphosphonic acid.
What is the SMILES notation for 7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptylphosphonic acid?
The canonical SMILES for 7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptylphosphonic acid is Cc1cn(CCCCCCCP(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of 7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptylphosphonic acid?
The InChIKey is QIFYPUZLUKPFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O5P/c1-10-9-14(12(16)13-11(10)15)7-5-3-2-4-6-8-20(17,18)19/h9H,2-8H2,1H3,(H,13,15,16)(H2,17,18,19).
What are the key properties of 7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptylphosphonic acid?
7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptylphosphonic acid has a molecular weight of 304.28 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptylphosphonic acid is sourced from PubChem (CID 10663547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).