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

C28H34FN3O11 — CID 175670819

IUPAC[3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-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](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C28H34FN3O11/c1-15(2)23(34)39-13-28(29)21(42-25(36)17(5)6)20(41-24(35)16(3)4)22(43-28)31-11-9-19(33)32(27(31)38)14-40-26(37)18-8-7-10-30-12-18/h7-12,15-17,20-22H,13-14H2,1-6H3/t20-,21+,22-,28-/m1/s1
InChIKeyNQRKQWPVFDFSBT-BUUPBASBSA-N
MW607.59 g/mol
LogP1.75
Rot. Bonds11

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

[3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate (PubChem CID 175670819) has the molecular formula C28H34FN3O11 and a molecular weight of 607.59 g/mol. Its IUPAC name is [3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
PubChem CID175670819
Molecular FormulaC28H34FN3O11
Molecular Weight607.59 g/mol
Exact Mass607.22
IUPAC Name[3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-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](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C28H34FN3O11/c1-15(2)23(34)39-13-28(29)21(42-25(36)17(5)6)20(41-24(35)16(3)4)22(43-28)31-11-9-19(33)32(27(31)38)14-40-26(37)18-8-7-10-30-12-18/h7-12,15-17,20-22H,13-14H2,1-6H3/t20-,21+,22-,28-/m1/s1
InChIKeyNQRKQWPVFDFSBT-BUUPBASBSA-N
XLogP1.75
TPSA171.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.59
LogP ≤ 51.75
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)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-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)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate (CID 175670819) is [3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-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)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-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](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
The InChIKey is NQRKQWPVFDFSBT-BUUPBASBSA-N. The full InChI is InChI=1S/C28H34FN3O11/c1-15(2)23(34)39-13-28(29)21(42-25(36)17(5)6)20(41-24(35)16(3)4)22(43-28)31-11-9-19(33)32(27(31)38)14-40-26(37)18-8-7-10-30-12-18/h7-12,15-17,20-22H,13-14H2,1-6H3/t20-,21+,22-,28-/m1/s1.
What are the key properties of [3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
[3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate has a molecular weight of 607.59 g/mol, XLogP of 1.75, 11 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)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 175670819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).