[4-fluoro-2-(hydroxymethyl)-5-[5-[(E)-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate

C18H18FIN3O6+ — CID 59878082

IUPAC[4-fluoro-2-(hydroxymethyl)-5-[5-[(E)-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate
SMILESC[n+]1cccc(C(=O)OC2C(CO)OC(n3cc(/C=C/I)c(=O)[nH]c3=O)C2F)c1
InChIInChI=1S/C18H17FIN3O6/c1-22-6-2-3-11(7-22)17(26)29-14-12(9-24)28-16(13(14)19)23-8-10(4-5-20)15(25)21-18(23)27/h2-8,12-14,16,24H,9H2,1H3/p+1/b5-4+
InChIKeyXIKUIDZHFGDXMC-SNAWJCMRSA-O
MW518.26 g/mol
LogP0.22
Rot. Bonds5

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

[4-fluoro-2-(hydroxymethyl)-5-[5-[(E)-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate (PubChem CID 59878082) has the molecular formula C18H18FIN3O6+ and a molecular weight of 518.26 g/mol. Its IUPAC name is [4-fluoro-2-(hydroxymethyl)-5-[5-[(E)-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[4-fluoro-2-(hydroxymethyl)-5-[5-[(E)-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate
PubChem CID59878082
Molecular FormulaC18H18FIN3O6+
Molecular Weight518.26 g/mol
Exact Mass518.02
IUPAC Name[4-fluoro-2-(hydroxymethyl)-5-[5-[(E)-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate
SMILESC[n+]1cccc(C(=O)OC2C(CO)OC(n3cc(/C=C/I)c(=O)[nH]c3=O)C2F)c1
InChIInChI=1S/C18H17FIN3O6/c1-22-6-2-3-11(7-22)17(26)29-14-12(9-24)28-16(13(14)19)23-8-10(4-5-20)15(25)21-18(23)27/h2-8,12-14,16,24H,9H2,1H3/p+1/b5-4+
InChIKeyXIKUIDZHFGDXMC-SNAWJCMRSA-O
XLogP0.22
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.26
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(hydroxymethyl)-5-[5-[(E)-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate?
The IUPAC name of [4-fluoro-2-(hydroxymethyl)-5-[5-[(E)-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate (CID 59878082) is [4-fluoro-2-(hydroxymethyl)-5-[5-[(E)-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for [4-fluoro-2-(hydroxymethyl)-5-[5-[(E)-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate?
The canonical SMILES for [4-fluoro-2-(hydroxymethyl)-5-[5-[(E)-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate is C[n+]1cccc(C(=O)OC2C(CO)OC(n3cc(/C=C/I)c(=O)[nH]c3=O)C2F)c1.
What is the InChIKey of [4-fluoro-2-(hydroxymethyl)-5-[5-[(E)-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate?
The InChIKey is XIKUIDZHFGDXMC-SNAWJCMRSA-O. The full InChI is InChI=1S/C18H17FIN3O6/c1-22-6-2-3-11(7-22)17(26)29-14-12(9-24)28-16(13(14)19)23-8-10(4-5-20)15(25)21-18(23)27/h2-8,12-14,16,24H,9H2,1H3/p+1/b5-4+.
What are the key properties of [4-fluoro-2-(hydroxymethyl)-5-[5-[(E)-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate?
[4-fluoro-2-(hydroxymethyl)-5-[5-[(E)-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate has a molecular weight of 518.26 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(hydroxymethyl)-5-[5-[(E)-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 59878082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).