[(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate

C28H23FN4O7 — CID 67771749

IUPAC[(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate
SMILESO=C(OC[C@@H]1O[C@H](n2cc(F)c(=O)n(C(=O)c3cccnc3)c2=O)CC1OCc1ccccc1)c1cccnc1
InChIInChI=1S/C28H23FN4O7/c29-21-15-32(28(37)33(26(21)35)25(34)19-8-4-10-30-13-19)24-12-22(38-16-18-6-2-1-3-7-18)23(40-24)17-39-27(36)20-9-5-11-31-14-20/h1-11,13-15,22-24H,12,16-17H2/t22?,23-,24-/m0/s1
InChIKeySJEUPMQVGUYPOI-VYCPFJESSA-N
MW546.51 g/mol
LogP2.36
Rot. Bonds8

About [(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate

[(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate (PubChem CID 67771749) has the molecular formula C28H23FN4O7 and a molecular weight of 546.51 g/mol. Its IUPAC name is [(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate
PubChem CID67771749
Molecular FormulaC28H23FN4O7
Molecular Weight546.51 g/mol
Exact Mass546.16
IUPAC Name[(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate
SMILESO=C(OC[C@@H]1O[C@H](n2cc(F)c(=O)n(C(=O)c3cccnc3)c2=O)CC1OCc1ccccc1)c1cccnc1
InChIInChI=1S/C28H23FN4O7/c29-21-15-32(28(37)33(26(21)35)25(34)19-8-4-10-30-13-19)24-12-22(38-16-18-6-2-1-3-7-18)23(40-24)17-39-27(36)20-9-5-11-31-14-20/h1-11,13-15,22-24H,12,16-17H2/t22?,23-,24-/m0/s1
InChIKeySJEUPMQVGUYPOI-VYCPFJESSA-N
XLogP2.36
TPSA131.61 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate (CID 67771749) is [(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate is O=C(OC[C@@H]1O[C@H](n2cc(F)c(=O)n(C(=O)c3cccnc3)c2=O)CC1OCc1ccccc1)c1cccnc1.
What is the InChIKey of [(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate?
The InChIKey is SJEUPMQVGUYPOI-VYCPFJESSA-N. The full InChI is InChI=1S/C28H23FN4O7/c29-21-15-32(28(37)33(26(21)35)25(34)19-8-4-10-30-13-19)24-12-22(38-16-18-6-2-1-3-7-18)23(40-24)17-39-27(36)20-9-5-11-31-14-20/h1-11,13-15,22-24H,12,16-17H2/t22?,23-,24-/m0/s1.
What are the key properties of [(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate?
[(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate has a molecular weight of 546.51 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 67771749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).