2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid

C17H18N5O6P — CID 54357590

IUPAC2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid
SMILESCc1cn(C2CC(N=[N+]=[N-])C(C=CP(=O)(O)Oc3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N5O6P/c1-11-10-22(17(24)19-16(11)23)15-9-13(20-21-18)14(27-15)7-8-29(25,26)28-12-5-3-2-4-6-12/h2-8,10,13-15H,9H2,1H3,(H,25,26)(H,19,23,24)
InChIKeyUKEWTKWMSKHTON-UHFFFAOYSA-N
MW419.33 g/mol
LogP2.59
Rot. Bonds6

About 2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid

2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid (PubChem CID 54357590) has the molecular formula C17H18N5O6P and a molecular weight of 419.33 g/mol. Its IUPAC name is 2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid.

Molecular Properties

Compound Name2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid
PubChem CID54357590
Molecular FormulaC17H18N5O6P
Molecular Weight419.33 g/mol
Exact Mass419.10
IUPAC Name2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid
SMILESCc1cn(C2CC(N=[N+]=[N-])C(C=CP(=O)(O)Oc3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N5O6P/c1-11-10-22(17(24)19-16(11)23)15-9-13(20-21-18)14(27-15)7-8-29(25,26)28-12-5-3-2-4-6-12/h2-8,10,13-15H,9H2,1H3,(H,25,26)(H,19,23,24)
InChIKeyUKEWTKWMSKHTON-UHFFFAOYSA-N
XLogP2.59
TPSA159.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phenoxy)phosphoryl] hydrogen phosphate
CID 102003092
2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylideneamino]oxyacetic acid
CID 165352355
1-[(2R,4S,5S)-4-azido-5-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10131228
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
methyl (2R)-2-[[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 101009241
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
1-[(2S,4R,5R,6S)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145804
1-[(2R,4S,5S)-4-azido-5-(dianilinophosphanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25268309
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151
benzyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 5479428
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637

Frequently Asked Questions

What is the IUPAC name of 2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid?
The IUPAC name of 2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid (CID 54357590) is 2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid.
What is the SMILES notation for 2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid?
The canonical SMILES for 2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid is Cc1cn(C2CC(N=[N+]=[N-])C(C=CP(=O)(O)Oc3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid?
The InChIKey is UKEWTKWMSKHTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N5O6P/c1-11-10-22(17(24)19-16(11)23)15-9-13(20-21-18)14(27-15)7-8-29(25,26)28-12-5-3-2-4-6-12/h2-8,10,13-15H,9H2,1H3,(H,25,26)(H,19,23,24).
What are the key properties of 2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid?
2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid has a molecular weight of 419.33 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid is sourced from PubChem (CID 54357590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).