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

C27H30FN3O11 — CID 177261076

IUPAC[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(cyclohexanecarbonyloxymethyl)-5-fluorooxolan-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)C2CCCCC2)[C@H]1OC(C)=O
InChIInChI=1S/C27H30FN3O11/c1-16(32)40-21-22(41-17(2)33)27(28,14-38-24(35)18-7-4-3-5-8-18)42-23(21)30-12-10-20(34)31(26(30)37)15-39-25(36)19-9-6-11-29-13-19/h6,9-13,18,21-23H,3-5,7-8,14-15H2,1-2H3/t21-,22+,23-,27-/m1/s1
InChIKeySOZOWYIIWHSSTA-QSGNWFJVSA-N
MW591.55 g/mol
LogP1.40
Rot. Bonds9

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

[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(cyclohexanecarbonyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate (PubChem CID 177261076) has the molecular formula C27H30FN3O11 and a molecular weight of 591.55 g/mol. Its IUPAC name is [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(cyclohexanecarbonyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(cyclohexanecarbonyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
PubChem CID177261076
Molecular FormulaC27H30FN3O11
Molecular Weight591.55 g/mol
Exact Mass591.19
IUPAC Name[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(cyclohexanecarbonyloxymethyl)-5-fluorooxolan-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)C2CCCCC2)[C@H]1OC(C)=O
InChIInChI=1S/C27H30FN3O11/c1-16(32)40-21-22(41-17(2)33)27(28,14-38-24(35)18-7-4-3-5-8-18)42-23(21)30-12-10-20(34)31(26(30)37)15-39-25(36)19-9-6-11-29-13-19/h6,9-13,18,21-23H,3-5,7-8,14-15H2,1-2H3/t21-,22+,23-,27-/m1/s1
InChIKeySOZOWYIIWHSSTA-QSGNWFJVSA-N
XLogP1.40
TPSA171.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.55
LogP ≤ 51.40
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-(cyclohexanecarbonyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate with MolForge

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Related Compounds

[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
fl5Ura-dRibf-nicotinoyl
CID 127028854
[(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-methylpyridin-1-ium-3-yl) phosphate
CID 145980564
[(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl] phosphate
CID 145987136
[(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-decylpyridin-1-ium-3-yl) phosphate
CID 145991854
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[hydroxy(pyridin-3-yloxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 145993518
AZT Nicotinate
CID 451382
AZT-DHP (*Quaternary salt*)
CID 451381
3-(Ethoxycarbonyl)-1-(2,3,5-tri-O-acetyl-beta-D-ribofuranosyl)-pyridinium triflate
CID 16678294
[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
[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
[(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate
CID 177261004

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(cyclohexanecarbonyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(cyclohexanecarbonyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate (CID 177261076) is [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(cyclohexanecarbonyloxymethyl)-5-fluorooxolan-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-(cyclohexanecarbonyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(cyclohexanecarbonyloxymethyl)-5-fluorooxolan-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)C2CCCCC2)[C@H]1OC(C)=O.
What is the InChIKey of [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(cyclohexanecarbonyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
The InChIKey is SOZOWYIIWHSSTA-QSGNWFJVSA-N. The full InChI is InChI=1S/C27H30FN3O11/c1-16(32)40-21-22(41-17(2)33)27(28,14-38-24(35)18-7-4-3-5-8-18)42-23(21)30-12-10-20(34)31(26(30)37)15-39-25(36)19-9-6-11-29-13-19/h6,9-13,18,21-23H,3-5,7-8,14-15H2,1-2H3/t21-,22+,23-,27-/m1/s1.
What are the key properties of [3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(cyclohexanecarbonyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate?
[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(cyclohexanecarbonyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate has a molecular weight of 591.55 g/mol, XLogP of 1.40, 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-(cyclohexanecarbonyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 177261076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).