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

C21H20FN3O10 — CID 177260970

IUPAC[3-[(3aS,4S,6R,6aR)-4-fluoro-4-(2-methylpropanoyloxymethyl)-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
SMILESCC(C)C(=O)OC[C@@]1(F)O[C@@H](n2ccc(=O)n(COC(=O)c3cccnc3)c2=O)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C21H20FN3O10/c1-11(2)17(27)31-9-21(22)15-14(33-20(30)34-15)16(35-21)24-7-5-13(26)25(19(24)29)10-32-18(28)12-4-3-6-23-8-12/h3-8,11,14-16H,9-10H2,1-2H3/t14-,15+,16-,21-/m1/s1
InChIKeyYXELCRQNENDKEN-DXEZIKHYSA-N
MW493.40 g/mol
LogP0.52
Rot. Bonds7

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

[3-[(3aS,4S,6R,6aR)-4-fluoro-4-(2-methylpropanoyloxymethyl)-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate (PubChem CID 177260970) has the molecular formula C21H20FN3O10 and a molecular weight of 493.40 g/mol. Its IUPAC name is [3-[(3aS,4S,6R,6aR)-4-fluoro-4-(2-methylpropanoyloxymethyl)-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-[(3aS,4S,6R,6aR)-4-fluoro-4-(2-methylpropanoyloxymethyl)-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
PubChem CID177260970
Molecular FormulaC21H20FN3O10
Molecular Weight493.40 g/mol
Exact Mass493.11
IUPAC Name[3-[(3aS,4S,6R,6aR)-4-fluoro-4-(2-methylpropanoyloxymethyl)-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
SMILESCC(C)C(=O)OC[C@@]1(F)O[C@@H](n2ccc(=O)n(COC(=O)c3cccnc3)c2=O)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C21H20FN3O10/c1-11(2)17(27)31-9-21(22)15-14(33-20(30)34-15)16(35-21)24-7-5-13(26)25(19(24)29)10-32-18(28)12-4-3-6-23-8-12/h3-8,11,14-16H,9-10H2,1-2H3/t14-,15+,16-,21-/m1/s1
InChIKeyYXELCRQNENDKEN-DXEZIKHYSA-N
XLogP0.52
TPSA154.25 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(3aS,4S,6R,6aR)-4-fluoro-4-(2-methylpropanoyloxymethyl)-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [3-[(3aS,4S,6R,6aR)-4-fluoro-4-(2-methylpropanoyloxymethyl)-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate (CID 177260970) is [3-[(3aS,4S,6R,6aR)-4-fluoro-4-(2-methylpropanoyloxymethyl)-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [3-[(3aS,4S,6R,6aR)-4-fluoro-4-(2-methylpropanoyloxymethyl)-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [3-[(3aS,4S,6R,6aR)-4-fluoro-4-(2-methylpropanoyloxymethyl)-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate is CC(C)C(=O)OC[C@@]1(F)O[C@@H](n2ccc(=O)n(COC(=O)c3cccnc3)c2=O)[C@@H]2OC(=O)O[C@@H]21.
What is the InChIKey of [3-[(3aS,4S,6R,6aR)-4-fluoro-4-(2-methylpropanoyloxymethyl)-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
The InChIKey is YXELCRQNENDKEN-DXEZIKHYSA-N. The full InChI is InChI=1S/C21H20FN3O10/c1-11(2)17(27)31-9-21(22)15-14(33-20(30)34-15)16(35-21)24-7-5-13(26)25(19(24)29)10-32-18(28)12-4-3-6-23-8-12/h3-8,11,14-16H,9-10H2,1-2H3/t14-,15+,16-,21-/m1/s1.
What are the key properties of [3-[(3aS,4S,6R,6aR)-4-fluoro-4-(2-methylpropanoyloxymethyl)-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
[3-[(3aS,4S,6R,6aR)-4-fluoro-4-(2-methylpropanoyloxymethyl)-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate has a molecular weight of 493.40 g/mol, XLogP of 0.52, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3aS,4S,6R,6aR)-4-fluoro-4-(2-methylpropanoyloxymethyl)-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 177260970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).