[(3aS,4S,6R,6aR)-6-[3-(2,2-dimethylpropanoyloxymethyl)-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

C22H22FN3O10 — CID 177260957

IUPAC[(3aS,4S,6R,6aR)-6-[3-(2,2-dimethylpropanoyloxymethyl)-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
SMILESCC(C)(C)C(=O)OCn1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)c3cccnc3)[C@H]3OC(=O)O[C@@H]23)c1=O
InChIInChI=1S/C22H22FN3O10/c1-21(2,3)18(29)33-11-26-13(27)6-8-25(19(26)30)16-14-15(35-20(31)34-14)22(23,36-16)10-32-17(28)12-5-4-7-24-9-12/h4-9,14-16H,10-11H2,1-3H3/t14-,15+,16-,22-/m1/s1
InChIKeyOCMRVRKDBHLMSV-JEZSTIGHSA-N
MW507.43 g/mol
LogP0.91
Rot. Bonds6

About [(3aS,4S,6R,6aR)-6-[3-(2,2-dimethylpropanoyloxymethyl)-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-[3-(2,2-dimethylpropanoyloxymethyl)-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 177260957) has the molecular formula C22H22FN3O10 and a molecular weight of 507.43 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-6-[3-(2,2-dimethylpropanoyloxymethyl)-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-[3-(2,2-dimethylpropanoyloxymethyl)-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 CID177260957
Molecular FormulaC22H22FN3O10
Molecular Weight507.43 g/mol
Exact Mass507.13
IUPAC Name[(3aS,4S,6R,6aR)-6-[3-(2,2-dimethylpropanoyloxymethyl)-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
SMILESCC(C)(C)C(=O)OCn1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)c3cccnc3)[C@H]3OC(=O)O[C@@H]23)c1=O
InChIInChI=1S/C22H22FN3O10/c1-21(2,3)18(29)33-11-26-13(27)6-8-25(19(26)30)16-14-15(35-20(31)34-14)22(23,36-16)10-32-17(28)12-5-4-7-24-9-12/h4-9,14-16H,10-11H2,1-3H3/t14-,15+,16-,22-/m1/s1
InChIKeyOCMRVRKDBHLMSV-JEZSTIGHSA-N
XLogP0.91
TPSA154.25 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3aS,4S,6R,6aR)-6-[3-(2,2-dimethylpropanoyloxymethyl)-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-[3-(2,2-dimethylpropanoyloxymethyl)-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-[3-(2,2-dimethylpropanoyloxymethyl)-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 177260957) is [(3aS,4S,6R,6aR)-6-[3-(2,2-dimethylpropanoyloxymethyl)-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-[3-(2,2-dimethylpropanoyloxymethyl)-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-[3-(2,2-dimethylpropanoyloxymethyl)-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 CC(C)(C)C(=O)OCn1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)c3cccnc3)[C@H]3OC(=O)O[C@@H]23)c1=O.
What is the InChIKey of [(3aS,4S,6R,6aR)-6-[3-(2,2-dimethylpropanoyloxymethyl)-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 OCMRVRKDBHLMSV-JEZSTIGHSA-N. The full InChI is InChI=1S/C22H22FN3O10/c1-21(2,3)18(29)33-11-26-13(27)6-8-25(19(26)30)16-14-15(35-20(31)34-14)22(23,36-16)10-32-17(28)12-5-4-7-24-9-12/h4-9,14-16H,10-11H2,1-3H3/t14-,15+,16-,22-/m1/s1.
What are the key properties of [(3aS,4S,6R,6aR)-6-[3-(2,2-dimethylpropanoyloxymethyl)-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-[3-(2,2-dimethylpropanoyloxymethyl)-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 507.43 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aR)-6-[3-(2,2-dimethylpropanoyloxymethyl)-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 177260957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).