2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid

C10H17N2O6P — CID 56676852

IUPAC2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid
SMILESCc1cn(CCOC(C)CP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C10H17N2O6P/c1-7-5-12(10(14)11-9(7)13)3-4-18-8(2)6-19(15,16)17/h5,8H,3-4,6H2,1-2H3,(H,11,13,14)(H2,15,16,17)
InChIKeyTXZYDRYANYUIEM-UHFFFAOYSA-N
MW292.23 g/mol
LogP-0.57
Rot. Bonds6

About 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid

2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid (PubChem CID 56676852) has the molecular formula C10H17N2O6P and a molecular weight of 292.23 g/mol. Its IUPAC name is 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid.

Molecular Properties

Compound Name2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid
PubChem CID56676852
Molecular FormulaC10H17N2O6P
Molecular Weight292.23 g/mol
Exact Mass292.08
IUPAC Name2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid
SMILESCc1cn(CCOC(C)CP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C10H17N2O6P/c1-7-5-12(10(14)11-9(7)13)3-4-18-8(2)6-19(15,16)17/h5,8H,3-4,6H2,1-2H3,(H,11,13,14)(H2,15,16,17)
InChIKeyTXZYDRYANYUIEM-UHFFFAOYSA-N
XLogP-0.57
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Phosphonic acid, ((2-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)ethoxy)methyl)-
CID 451931
(1-fluoro-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propan-2-yloxy)methylphosphonic acid
CID 46231938
(1-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propan-2-yloxy)methylphosphonic acid
CID 46231939
[1-(Hydroxymethyl)-2-(4-hydroxy-5-methyl-2-oxo-pyrimidin-1-yl)ethoxy]methylphosphonic acid
CID 490681
Phosphonic acid, ((2-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy)methyl)-, (S)-
CID 451932
[(2S)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid
CID 11507634
[(2R)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid
CID 11659295
2-[2-(2,4-Dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid
CID 56663162
1-[(E)-3-diethoxyphosphorylprop-2-enyl]-5-methylpyrimidine-2,4-dione
CID 53323000
[1-[(5-Methyl-2,4-dioxo-pyrimidin-1-yl)methyl]cyclopropoxy]methylphosphonic acid
CID 5270771
4-(5-Methyl-2,4-dioxopyrimidin-1-yl)butoxymethylphosphonic acid
CID 10640578
[(2R)-1-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxymethylphosphonic acid
CID 11587603

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid?
The IUPAC name of 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid (CID 56676852) is 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid.
What is the SMILES notation for 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid?
The canonical SMILES for 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid is Cc1cn(CCOC(C)CP(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid?
The InChIKey is TXZYDRYANYUIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O6P/c1-7-5-12(10(14)11-9(7)13)3-4-18-8(2)6-19(15,16)17/h5,8H,3-4,6H2,1-2H3,(H,11,13,14)(H2,15,16,17).
What are the key properties of 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid?
2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid has a molecular weight of 292.23 g/mol, XLogP of -0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]propylphosphonic acid is sourced from PubChem (CID 56676852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).