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

C22H20FN3O6 — CID 67946901

IUPAC[(2S,5S)-5-[2,4-dioxo-5-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite
SMILESO=C(c1cccnc1)c1cn([C@@H]2CC(OCc3ccccc3)[C@H](COF)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H20FN3O6/c23-31-13-18-17(30-12-14-5-2-1-3-6-14)9-19(32-18)26-11-16(21(28)25-22(26)29)20(27)15-7-4-8-24-10-15/h1-8,10-11,17-19H,9,12-13H2,(H,25,28,29)/t17?,18-,19-/m0/s1
InChIKeyMIMDZFOHHCYNMC-MNNMKWMVSA-N
MW441.42 g/mol
LogP1.94
Rot. Bonds8

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

[(2S,5S)-5-[2,4-dioxo-5-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite (PubChem CID 67946901) has the molecular formula C22H20FN3O6 and a molecular weight of 441.42 g/mol. Its IUPAC name is [(2S,5S)-5-[2,4-dioxo-5-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite.

Molecular Properties

Compound Name[(2S,5S)-5-[2,4-dioxo-5-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite
PubChem CID67946901
Molecular FormulaC22H20FN3O6
Molecular Weight441.42 g/mol
Exact Mass441.13
IUPAC Name[(2S,5S)-5-[2,4-dioxo-5-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite
SMILESO=C(c1cccnc1)c1cn([C@@H]2CC(OCc3ccccc3)[C@H](COF)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H20FN3O6/c23-31-13-18-17(30-12-14-5-2-1-3-6-14)9-19(32-18)26-11-16(21(28)25-22(26)29)20(27)15-7-4-8-24-10-15/h1-8,10-11,17-19H,9,12-13H2,(H,25,28,29)/t17?,18-,19-/m0/s1
InChIKeyMIMDZFOHHCYNMC-MNNMKWMVSA-N
XLogP1.94
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-[2,4-dioxo-5-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite?
The IUPAC name of [(2S,5S)-5-[2,4-dioxo-5-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite (CID 67946901) is [(2S,5S)-5-[2,4-dioxo-5-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite.
What is the SMILES notation for [(2S,5S)-5-[2,4-dioxo-5-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite?
The canonical SMILES for [(2S,5S)-5-[2,4-dioxo-5-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite is O=C(c1cccnc1)c1cn([C@@H]2CC(OCc3ccccc3)[C@H](COF)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,5S)-5-[2,4-dioxo-5-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite?
The InChIKey is MIMDZFOHHCYNMC-MNNMKWMVSA-N. The full InChI is InChI=1S/C22H20FN3O6/c23-31-13-18-17(30-12-14-5-2-1-3-6-14)9-19(32-18)26-11-16(21(28)25-22(26)29)20(27)15-7-4-8-24-10-15/h1-8,10-11,17-19H,9,12-13H2,(H,25,28,29)/t17?,18-,19-/m0/s1.
What are the key properties of [(2S,5S)-5-[2,4-dioxo-5-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite?
[(2S,5S)-5-[2,4-dioxo-5-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite has a molecular weight of 441.42 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-[2,4-dioxo-5-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite is sourced from PubChem (CID 67946901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).