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

C28H23FN4O7 — CID 57158578

IUPAC[(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-2-carboxylate
SMILESO=C(OC[C@@H]1O[C@H](n2cc(F)c(=O)n(C(=O)c3cccnc3)c2=O)CC1OCc1ccccc1)c1ccccn1
InChIInChI=1S/C28H23FN4O7/c29-20-15-32(28(37)33(26(20)35)25(34)19-9-6-11-30-14-19)24-13-22(38-16-18-7-2-1-3-8-18)23(40-24)17-39-27(36)21-10-4-5-12-31-21/h1-12,14-15,22-24H,13,16-17H2/t22?,23-,24-/m0/s1
InChIKeyAGUVJGLTQUCBDB-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-2-carboxylate

[(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-2-carboxylate (PubChem CID 57158578) 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-2-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-2-carboxylate
PubChem CID57158578
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-2-carboxylate
SMILESO=C(OC[C@@H]1O[C@H](n2cc(F)c(=O)n(C(=O)c3cccnc3)c2=O)CC1OCc1ccccc1)c1ccccn1
InChIInChI=1S/C28H23FN4O7/c29-20-15-32(28(37)33(26(20)35)25(34)19-9-6-11-30-14-19)24-13-22(38-16-18-7-2-1-3-8-18)23(40-24)17-39-27(36)21-10-4-5-12-31-21/h1-12,14-15,22-24H,13,16-17H2/t22?,23-,24-/m0/s1
InChIKeyAGUVJGLTQUCBDB-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-2-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-2-carboxylate (CID 57158578) is [(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-2-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-2-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-2-carboxylate is O=C(OC[C@@H]1O[C@H](n2cc(F)c(=O)n(C(=O)c3cccnc3)c2=O)CC1OCc1ccccc1)c1ccccn1.
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-2-carboxylate?
The InChIKey is AGUVJGLTQUCBDB-VYCPFJESSA-N. The full InChI is InChI=1S/C28H23FN4O7/c29-20-15-32(28(37)33(26(20)35)25(34)19-9-6-11-30-14-19)24-13-22(38-16-18-7-2-1-3-8-18)23(40-24)17-39-27(36)21-10-4-5-12-31-21/h1-12,14-15,22-24H,13,16-17H2/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-2-carboxylate?
[(2S,5S)-5-[5-fluoro-2,4-dioxo-3-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl pyridine-2-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-2-carboxylate is sourced from PubChem (CID 57158578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).