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

C25H28FN3O11 — CID 177261001

IUPAC[3-[(2R,3R,4S,5S)-5-fluoro-3,4-di(propanoyloxy)-5-(propanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
SMILESCCC(=O)OC[C@@]1(F)O[C@@H](n2ccc(=O)n(COC(=O)c3cccnc3)c2=O)[C@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C25H28FN3O11/c1-4-17(31)36-13-25(26)21(39-19(33)6-3)20(38-18(32)5-2)22(40-25)28-11-9-16(30)29(24(28)35)14-37-23(34)15-8-7-10-27-12-15/h7-12,20-22H,4-6,13-14H2,1-3H3/t20-,21+,22-,25-/m1/s1
InChIKeyGUJIIYYGFDXDDQ-WTEVXDJOSA-N
MW565.51 g/mol
LogP1.01
Rot. Bonds11

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

[3-[(2R,3R,4S,5S)-5-fluoro-3,4-di(propanoyloxy)-5-(propanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate (PubChem CID 177261001) has the molecular formula C25H28FN3O11 and a molecular weight of 565.51 g/mol. Its IUPAC name is [3-[(2R,3R,4S,5S)-5-fluoro-3,4-di(propanoyloxy)-5-(propanoyloxymethyl)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-di(propanoyloxy)-5-(propanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
PubChem CID177261001
Molecular FormulaC25H28FN3O11
Molecular Weight565.51 g/mol
Exact Mass565.17
IUPAC Name[3-[(2R,3R,4S,5S)-5-fluoro-3,4-di(propanoyloxy)-5-(propanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
SMILESCCC(=O)OC[C@@]1(F)O[C@@H](n2ccc(=O)n(COC(=O)c3cccnc3)c2=O)[C@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C25H28FN3O11/c1-4-17(31)36-13-25(26)21(39-19(33)6-3)20(38-18(32)5-2)22(40-25)28-11-9-16(30)29(24(28)35)14-37-23(34)15-8-7-10-27-12-15/h7-12,20-22H,4-6,13-14H2,1-3H3/t20-,21+,22-,25-/m1/s1
InChIKeyGUJIIYYGFDXDDQ-WTEVXDJOSA-N
XLogP1.01
TPSA171.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 51.01
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-di(propanoyloxy)-5-(propanoyloxymethyl)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-di(propanoyloxy)-5-(propanoyloxymethyl)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-di(propanoyloxy)-5-(propanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate (CID 177261001) is [3-[(2R,3R,4S,5S)-5-fluoro-3,4-di(propanoyloxy)-5-(propanoyloxymethyl)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-di(propanoyloxy)-5-(propanoyloxymethyl)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-di(propanoyloxy)-5-(propanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate is CCC(=O)OC[C@@]1(F)O[C@@H](n2ccc(=O)n(COC(=O)c3cccnc3)c2=O)[C@H](OC(=O)CC)[C@@H]1OC(=O)CC.
What is the InChIKey of [3-[(2R,3R,4S,5S)-5-fluoro-3,4-di(propanoyloxy)-5-(propanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
The InChIKey is GUJIIYYGFDXDDQ-WTEVXDJOSA-N. The full InChI is InChI=1S/C25H28FN3O11/c1-4-17(31)36-13-25(26)21(39-19(33)6-3)20(38-18(32)5-2)22(40-25)28-11-9-16(30)29(24(28)35)14-37-23(34)15-8-7-10-27-12-15/h7-12,20-22H,4-6,13-14H2,1-3H3/t20-,21+,22-,25-/m1/s1.
What are the key properties of [3-[(2R,3R,4S,5S)-5-fluoro-3,4-di(propanoyloxy)-5-(propanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
[3-[(2R,3R,4S,5S)-5-fluoro-3,4-di(propanoyloxy)-5-(propanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate has a molecular weight of 565.51 g/mol, XLogP of 1.01, 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-di(propanoyloxy)-5-(propanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 177261001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).