[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate

C17H16FIN2O5 — CID 90251471

IUPAC[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
SMILESC[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@]1(F)CI
InChIInChI=1S/C17H16FIN2O5/c1-10-13(25-15(23)11-5-3-2-4-6-11)14(26-17(10,18)9-19)21-8-7-12(22)20-16(21)24/h2-8,10,13-14H,9H2,1H3,(H,20,22,24)/t10-,13+,14+,17+/m0/s1
InChIKeyZDNZIDNMWVZRDA-NBCLGQJJSA-N
MW474.23 g/mol
LogP2.03
Rot. Bonds4

About [(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate

[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate (PubChem CID 90251471) has the molecular formula C17H16FIN2O5 and a molecular weight of 474.23 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
PubChem CID90251471
Molecular FormulaC17H16FIN2O5
Molecular Weight474.23 g/mol
Exact Mass474.01
IUPAC Name[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
SMILESC[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@]1(F)CI
InChIInChI=1S/C17H16FIN2O5/c1-10-13(25-15(23)11-5-3-2-4-6-11)14(26-17(10,18)9-19)21-8-7-12(22)20-16(21)24/h2-8,10,13-14H,9H2,1H3,(H,20,22,24)/t10-,13+,14+,17+/m0/s1
InChIKeyZDNZIDNMWVZRDA-NBCLGQJJSA-N
XLogP2.03
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.23
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-4-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)oxolan-3-yl] benzoate
CID 90254272
[(2R,4S,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
CID 58078387
[(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 137381150
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate;1-[(2R,3R,4S,5R)-5-fluoro-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione
CID 159894087
[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 123417539
[(2R,3S,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-(fluoromethyl)-2-(iodomethyl)oxolan-3-yl] benzoate
CID 90248174
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90839020
[(2R,3R,5S)-5-azido-2-(2,4-dioxopyrimidin-1-yl)-5-(iodomethyl)oxolan-3-yl] benzoate
CID 25189340
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(1S,6R)-8-(2,4-dioxopyrimidin-1-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 58940111
[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] benzoate
CID 118594426

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate (CID 90251471) is [(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate is C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@]1(F)CI.
What is the InChIKey of [(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
The InChIKey is ZDNZIDNMWVZRDA-NBCLGQJJSA-N. The full InChI is InChI=1S/C17H16FIN2O5/c1-10-13(25-15(23)11-5-3-2-4-6-11)14(26-17(10,18)9-19)21-8-7-12(22)20-16(21)24/h2-8,10,13-14H,9H2,1H3,(H,20,22,24)/t10-,13+,14+,17+/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate has a molecular weight of 474.23 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 90251471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).