[5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate

C21H27FN3O6Si+ — CID 59878081

IUPAC[5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate
SMILESC[n+]1cccc(C(=O)OC2C(CO)OC(n3cc(/C=C/[Si](C)(C)C)c(=O)[nH]c3=O)C2F)c1
InChIInChI=1S/C21H26FN3O6Si/c1-24-8-5-6-14(10-24)20(28)31-17-15(12-26)30-19(16(17)22)25-11-13(7-9-32(2,3)4)18(27)23-21(25)29/h5-11,15-17,19,26H,12H2,1-4H3/p+1/b9-7+
InChIKeyNFXGSOPRZCJBDK-VQHVLOKHSA-O
MW464.55 g/mol
LogP0.71
Rot. Bonds6

About [5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate

[5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate (PubChem CID 59878081) has the molecular formula C21H27FN3O6Si+ and a molecular weight of 464.55 g/mol. Its IUPAC name is [5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate
PubChem CID59878081
Molecular FormulaC21H27FN3O6Si+
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name[5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate
SMILESC[n+]1cccc(C(=O)OC2C(CO)OC(n3cc(/C=C/[Si](C)(C)C)c(=O)[nH]c3=O)C2F)c1
InChIInChI=1S/C21H26FN3O6Si/c1-24-8-5-6-14(10-24)20(28)31-17-15(12-26)30-19(16(17)22)25-11-13(7-9-32(2,3)4)18(27)23-21(25)29/h5-11,15-17,19,26H,12H2,1-4H3/p+1/b9-7+
InChIKeyNFXGSOPRZCJBDK-VQHVLOKHSA-O
XLogP0.71
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
CID 175670819
fl5Ura-dRibf-nicotinoyl
CID 127028854
bis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate
CID 127028884
AZT Nicotinate
CID 451382
AZT-DHP (*Quaternary salt*)
CID 451381
ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 16070037
[3-[(3aS,4S,6R,6aR)-4-fluoro-4-(2-methylpropanoyloxymethyl)-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
CID 177260970
[3-[(2R,3R,4S,5S)-5-fluoro-3,4-di(propanoyloxy)-5-(propanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
CID 177261001
[(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate
CID 177261004
[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
CID 177261111
[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
CID 177261136
MePyridyl-AZddU I
CID 452236

Frequently Asked Questions

What is the IUPAC name of [5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate?
The IUPAC name of [5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate (CID 59878081) is [5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for [5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate?
The canonical SMILES for [5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate is C[n+]1cccc(C(=O)OC2C(CO)OC(n3cc(/C=C/[Si](C)(C)C)c(=O)[nH]c3=O)C2F)c1.
What is the InChIKey of [5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate?
The InChIKey is NFXGSOPRZCJBDK-VQHVLOKHSA-O. The full InChI is InChI=1S/C21H26FN3O6Si/c1-24-8-5-6-14(10-24)20(28)31-17-15(12-26)30-19(16(17)22)25-11-13(7-9-32(2,3)4)18(27)23-21(25)29/h5-11,15-17,19,26H,12H2,1-4H3/p+1/b9-7+.
What are the key properties of [5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate?
[5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate has a molecular weight of 464.55 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 59878081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).