[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate

C16H12FN3O8 — CID 177261185

IUPAC[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate
SMILESO=C1O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)O[C@](F)(COC(=O)c3cccnc3)[C@H]2O1
InChIInChI=1S/C16H12FN3O8/c17-16(7-25-13(22)8-2-1-4-18-6-8)11-10(26-15(24)27-11)12(28-16)20-5-3-9(21)19-14(20)23/h1-6,10-12H,7H2,(H,19,21,23)/t10-,11+,12-,16-/m1/s1
InChIKeyMJKOCKUHWZPJEY-AZKPJATDSA-N
MW393.28 g/mol
LogP-0.11
Rot. Bonds4

About [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate

[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate (PubChem CID 177261185) has the molecular formula C16H12FN3O8 and a molecular weight of 393.28 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate
PubChem CID177261185
Molecular FormulaC16H12FN3O8
Molecular Weight393.28 g/mol
Exact Mass393.06
IUPAC Name[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate
SMILESO=C1O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)O[C@](F)(COC(=O)c3cccnc3)[C@H]2O1
InChIInChI=1S/C16H12FN3O8/c17-16(7-25-13(22)8-2-1-4-18-6-8)11-10(26-15(24)27-11)12(28-16)20-5-3-9(21)19-14(20)23/h1-6,10-12H,7H2,(H,19,21,23)/t10-,11+,12-,16-/m1/s1
InChIKeyMJKOCKUHWZPJEY-AZKPJATDSA-N
XLogP-0.11
TPSA138.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate (CID 177261185) is [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate is O=C1O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)O[C@](F)(COC(=O)c3cccnc3)[C@H]2O1.
What is the InChIKey of [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate?
The InChIKey is MJKOCKUHWZPJEY-AZKPJATDSA-N. The full InChI is InChI=1S/C16H12FN3O8/c17-16(7-25-13(22)8-2-1-4-18-6-8)11-10(26-15(24)27-11)12(28-16)20-5-3-9(21)19-14(20)23/h1-6,10-12H,7H2,(H,19,21,23)/t10-,11+,12-,16-/m1/s1.
What are the key properties of [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate?
[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate has a molecular weight of 393.28 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 177261185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).