[(2S,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-[hydroxy(iodo)methyl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate

C21H26FIN3O6Si+ — CID 54362486

IUPAC[(2S,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-[hydroxy(iodo)methyl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate
SMILESC[n+]1cccc(C(=O)O[C@H]2[C@@H](F)[C@H](n3cc(C=C[Si](C)(C)C)c(=O)[nH]c3=O)O[C@@H]2C(O)I)c1
InChIInChI=1S/C21H25FIN3O6Si/c1-25-8-5-6-13(10-25)20(29)32-15-14(22)19(31-16(15)17(23)27)26-11-12(7-9-33(2,3)4)18(28)24-21(26)30/h5-11,14-17,19,27H,1-4H3/p+1/t14-,15+,16+,17?,19-/m1/s1
InChIKeyUNLVHOHLQQXUHU-XUGPPPAASA-O
MW590.44 g/mol
LogP1.47
Rot. Bonds6

About [(2S,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-[hydroxy(iodo)methyl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate

[(2S,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-[hydroxy(iodo)methyl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate (PubChem CID 54362486) has the molecular formula C21H26FIN3O6Si+ and a molecular weight of 590.44 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-[hydroxy(iodo)methyl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-[hydroxy(iodo)methyl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate
PubChem CID54362486
Molecular FormulaC21H26FIN3O6Si+
Molecular Weight590.44 g/mol
Exact Mass590.06
IUPAC Name[(2S,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-[hydroxy(iodo)methyl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate
SMILESC[n+]1cccc(C(=O)O[C@H]2[C@@H](F)[C@H](n3cc(C=C[Si](C)(C)C)c(=O)[nH]c3=O)O[C@@H]2C(O)I)c1
InChIInChI=1S/C21H25FIN3O6Si/c1-25-8-5-6-13(10-25)20(29)32-15-14(22)19(31-16(15)17(23)27)26-11-12(7-9-33(2,3)4)18(28)24-21(26)30/h5-11,14-17,19,27H,1-4H3/p+1/t14-,15+,16+,17?,19-/m1/s1
InChIKeyUNLVHOHLQQXUHU-XUGPPPAASA-O
XLogP1.47
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.44
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-[hydroxy(iodo)methyl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate 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

[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
[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
[5-(5-Methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 14444237
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate;hydrochloride
CID 90680056

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-[hydroxy(iodo)methyl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate?
The IUPAC name of [(2S,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-[hydroxy(iodo)methyl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate (CID 54362486) is [(2S,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-[hydroxy(iodo)methyl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for [(2S,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-[hydroxy(iodo)methyl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate?
The canonical SMILES for [(2S,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-[hydroxy(iodo)methyl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate is C[n+]1cccc(C(=O)O[C@H]2[C@@H](F)[C@H](n3cc(C=C[Si](C)(C)C)c(=O)[nH]c3=O)O[C@@H]2C(O)I)c1.
What is the InChIKey of [(2S,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-[hydroxy(iodo)methyl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate?
The InChIKey is UNLVHOHLQQXUHU-XUGPPPAASA-O. The full InChI is InChI=1S/C21H25FIN3O6Si/c1-25-8-5-6-13(10-25)20(29)32-15-14(22)19(31-16(15)17(23)27)26-11-12(7-9-33(2,3)4)18(28)24-21(26)30/h5-11,14-17,19,27H,1-4H3/p+1/t14-,15+,16+,17?,19-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-[hydroxy(iodo)methyl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate?
[(2S,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-[hydroxy(iodo)methyl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate has a molecular weight of 590.44 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-[hydroxy(iodo)methyl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 54362486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).