[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid

C9H14N3O5P — CID 501412

IUPAC[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid
SMILESCc1cn(CC2CN2CP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H14N3O5P/c1-6-2-11(9(14)10-8(6)13)3-7-4-12(7)5-18(15,16)17/h2,7H,3-5H2,1H3,(H,10,13,14)(H2,15,16,17)
InChIKeyNLIXJDOCGOKVFR-UHFFFAOYSA-N
MW275.20 g/mol
LogP-1.34
Rot. Bonds4

About [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid

[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid (PubChem CID 501412) has the molecular formula C9H14N3O5P and a molecular weight of 275.20 g/mol. Its IUPAC name is [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid.

Molecular Properties

Compound Name[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid
PubChem CID501412
Molecular FormulaC9H14N3O5P
Molecular Weight275.20 g/mol
Exact Mass275.07
IUPAC Name[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid
SMILESCc1cn(CC2CN2CP(=O)(O)O)c(=O)[nH]c1=O
InChIInChI=1S/C9H14N3O5P/c1-6-2-11(9(14)10-8(6)13)3-7-4-12(7)5-18(15,16)17/h2,7H,3-5H2,1H3,(H,10,13,14)(H2,15,16,17)
InChIKeyNLIXJDOCGOKVFR-UHFFFAOYSA-N
XLogP-1.34
TPSA115.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 102310039
1-[[(1S,2R,4R)-2-hydroxy-4-(hydroxymethyl)cyclobutyl]methyl]-5-methylpyrimidine-2,4-dione
CID 11447810
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
CID 23628543
azanium;1-[(5-dimethylphosphoryloxolan-2-yl)methyl]-5-methylpyrimidine-2,4-dione;hydroxy-[5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]oxolan-2-yl]phosphinate
CID 161478399
[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclopentyl]phosphonic acid
CID 46231729
1-[[(1S,2S,4S,7R)-2-chloro-5-hydroxy-7-bicyclo[2.2.1]heptanyl]methyl]-5-methylpyrimidine-2,4-dione
CID 158504531
[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]cyclohexyl]phosphonic acid
CID 46231728
1-[[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 10801040
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 712759
5-methyl-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione
CID 20727875
1-[3-(1-hydroxycyclopropyl)propyl]-5-methylpyrimidine-2,4-dione
CID 10585230

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid?
The IUPAC name of [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid (CID 501412) is [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid.
What is the SMILES notation for [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid?
The canonical SMILES for [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid is Cc1cn(CC2CN2CP(=O)(O)O)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid?
The InChIKey is NLIXJDOCGOKVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N3O5P/c1-6-2-11(9(14)10-8(6)13)3-7-4-12(7)5-18(15,16)17/h2,7H,3-5H2,1H3,(H,10,13,14)(H2,15,16,17).
What are the key properties of [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid?
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid has a molecular weight of 275.20 g/mol, XLogP of -1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid is sourced from PubChem (CID 501412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).