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

C20H24FN3O6Si — CID 59878088

IUPAC[5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] pyridine-3-carboxylate
SMILESC[Si](C)(C)/C=C/c1cn(C2OC(CO)C(OC(=O)c3cccnc3)C2F)c(=O)[nH]c1=O
InChIInChI=1S/C20H24FN3O6Si/c1-31(2,3)8-6-13-10-24(20(28)23-17(13)26)18-15(21)16(14(11-25)29-18)30-19(27)12-5-4-7-22-9-12/h4-10,14-16,18,25H,11H2,1-3H3,(H,23,26,28)/b8-6+
InChIKeyZFOXCTLIDAQQNO-SOFGYWHQSA-N
MW449.51 g/mol
LogP1.28
Rot. Bonds6

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

[5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] pyridine-3-carboxylate (PubChem CID 59878088) has the molecular formula C20H24FN3O6Si and a molecular weight of 449.51 g/mol. Its IUPAC name is [5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] pyridine-3-carboxylate
PubChem CID59878088
Molecular FormulaC20H24FN3O6Si
Molecular Weight449.51 g/mol
Exact Mass449.14
IUPAC Name[5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] pyridine-3-carboxylate
SMILESC[Si](C)(C)/C=C/c1cn(C2OC(CO)C(OC(=O)c3cccnc3)C2F)c(=O)[nH]c1=O
InChIInChI=1S/C20H24FN3O6Si/c1-31(2,3)8-6-13-10-24(20(28)23-17(13)26)18-15(21)16(14(11-25)29-18)30-19(27)12-5-4-7-22-9-12/h4-10,14-16,18,25H,11H2,1-3H3,(H,23,26,28)/b8-6+
InChIKeyZFOXCTLIDAQQNO-SOFGYWHQSA-N
XLogP1.28
TPSA123.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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] pyridine-3-carboxylate?
The IUPAC name of [5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] pyridine-3-carboxylate (CID 59878088) is [5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] pyridine-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] pyridine-3-carboxylate?
The canonical SMILES for [5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] pyridine-3-carboxylate is C[Si](C)(C)/C=C/c1cn(C2OC(CO)C(OC(=O)c3cccnc3)C2F)c(=O)[nH]c1=O.
What is the InChIKey of [5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] pyridine-3-carboxylate?
The InChIKey is ZFOXCTLIDAQQNO-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H24FN3O6Si/c1-31(2,3)8-6-13-10-24(20(28)23-17(13)26)18-15(21)16(14(11-25)29-18)30-19(27)12-5-4-7-22-9-12/h4-10,14-16,18,25H,11H2,1-3H3,(H,23,26,28)/b8-6+.
What are the key properties of [5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] pyridine-3-carboxylate?
[5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] pyridine-3-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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] pyridine-3-carboxylate is sourced from PubChem (CID 59878088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).