[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate

C24H26FN3O11 — CID 177261111

IUPAC[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
SMILESCC(=O)O[C@H]1[C@H](n2ccc(=O)n(COC(=O)c3cccnc3)c2=O)O[C@](F)(COC(=O)C(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C24H26FN3O11/c1-13(2)21(32)35-11-24(25)19(38-15(4)30)18(37-14(3)29)20(39-24)27-9-7-17(31)28(23(27)34)12-36-22(33)16-6-5-8-26-10-16/h5-10,13,18-20H,11-12H2,1-4H3/t18-,19+,20-,24-/m1/s1
InChIKeyVDZCUVMGXVZMSO-ZBNTXBBCSA-N
MW551.48 g/mol
LogP0.48
Rot. Bonds9

About [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate

[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate (PubChem CID 177261111) has the molecular formula C24H26FN3O11 and a molecular weight of 551.48 g/mol. Its IUPAC name is [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
PubChem CID177261111
Molecular FormulaC24H26FN3O11
Molecular Weight551.48 g/mol
Exact Mass551.16
IUPAC Name[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
SMILESCC(=O)O[C@H]1[C@H](n2ccc(=O)n(COC(=O)c3cccnc3)c2=O)O[C@](F)(COC(=O)C(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C24H26FN3O11/c1-13(2)21(32)35-11-24(25)19(38-15(4)30)18(37-14(3)29)20(39-24)27-9-7-17(31)28(23(27)34)12-36-22(33)16-6-5-8-26-10-16/h5-10,13,18-20H,11-12H2,1-4H3/t18-,19+,20-,24-/m1/s1
InChIKeyVDZCUVMGXVZMSO-ZBNTXBBCSA-N
XLogP0.48
TPSA171.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-5-(2-methylpropanoyloxymethyl)oxolan-2-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-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate (CID 177261111) is [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate is CC(=O)O[C@H]1[C@H](n2ccc(=O)n(COC(=O)c3cccnc3)c2=O)O[C@](F)(COC(=O)C(C)C)[C@H]1OC(C)=O.
What is the InChIKey of [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
The InChIKey is VDZCUVMGXVZMSO-ZBNTXBBCSA-N. The full InChI is InChI=1S/C24H26FN3O11/c1-13(2)21(32)35-11-24(25)19(38-15(4)30)18(37-14(3)29)20(39-24)27-9-7-17(31)28(23(27)34)12-36-22(33)16-6-5-8-26-10-16/h5-10,13,18-20H,11-12H2,1-4H3/t18-,19+,20-,24-/m1/s1.
What are the key properties of [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate has a molecular weight of 551.48 g/mol, XLogP of 0.48, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 177261111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).