dodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,4-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate

C28H40F2N4O7 — CID 66977831

IUPACdodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,4-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(C(=O)NC2=CCN([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)C(=O)N2)nc1
InChIInChI=1S/C28H40F2N4O7/c1-2-3-4-5-6-7-8-9-10-11-16-40-25(38)19-12-13-20(31-17-19)24(37)32-22-14-15-34(27(39)33-22)26-28(29,30)23(36)21(18-35)41-26/h12-14,17,21,23,26,35-36H,2-11,15-16,18H2,1H3,(H,32,37)(H,33,39)/t21-,23-,26-/m1/s1
InChIKeyFZSCJDVSDILGGP-WHSBFGAESA-N
MW582.65 g/mol
LogP3.47
Rot. Bonds16

About dodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,4-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate

dodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,4-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate (PubChem CID 66977831) has the molecular formula C28H40F2N4O7 and a molecular weight of 582.65 g/mol. Its IUPAC name is dodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,4-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namedodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,4-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate
PubChem CID66977831
Molecular FormulaC28H40F2N4O7
Molecular Weight582.65 g/mol
Exact Mass582.29
IUPAC Namedodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,4-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(C(=O)NC2=CCN([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)C(=O)N2)nc1
InChIInChI=1S/C28H40F2N4O7/c1-2-3-4-5-6-7-8-9-10-11-16-40-25(38)19-12-13-20(31-17-19)24(37)32-22-14-15-34(27(39)33-22)26-28(29,30)23(36)21(18-35)41-26/h12-14,17,21,23,26,35-36H,2-11,15-16,18H2,1H3,(H,32,37)(H,33,39)/t21-,23-,26-/m1/s1
InChIKeyFZSCJDVSDILGGP-WHSBFGAESA-N
XLogP3.47
TPSA150.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.65
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,4-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate with MolForge

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Related Compounds

fl5Ura-dRibf-nicotinoyl
CID 127028854
3'-O-benzyl-2'-deoxy-5-fluoro-5'-O-nicotinoyluridine
CID 13715035
[(2S,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-[hydroxy(iodo)methyl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate
CID 54362486
[(2R,3R,4R,5R)-5-[2,4-dioxo-5-(2-trimethylsilylethenyl)pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] pyridine-3-carboxylate
CID 54544507
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-2-carboxylate
CID 57002888
[(2S,5S)-5-[2,4-dioxo-5-(pyridine-2-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite
CID 57230983
[5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate
CID 59878081
[4-fluoro-2-(hydroxymethyl)-5-[5-[(E)-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 1-methylpyridin-1-ium-3-carboxylate
CID 59878082
[5-[2,4-dioxo-5-[(E)-2-trimethylsilylethenyl]pyrimidin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] pyridine-3-carboxylate
CID 59878088
dodecyl 3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-2-carboxylate
CID 60201197
undecyl 3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-2-carboxylate
CID 60201198
dodecyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate
CID 60201364

Frequently Asked Questions

What is the IUPAC name of dodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,4-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of dodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,4-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate (CID 66977831) is dodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,4-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for dodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,4-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for dodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,4-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate is CCCCCCCCCCCCOC(=O)c1ccc(C(=O)NC2=CCN([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)C(=O)N2)nc1.
What is the InChIKey of dodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,4-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is FZSCJDVSDILGGP-WHSBFGAESA-N. The full InChI is InChI=1S/C28H40F2N4O7/c1-2-3-4-5-6-7-8-9-10-11-16-40-25(38)19-12-13-20(31-17-19)24(37)32-22-14-15-34(27(39)33-22)26-28(29,30)23(36)21(18-35)41-26/h12-14,17,21,23,26,35-36H,2-11,15-16,18H2,1H3,(H,32,37)(H,33,39)/t21-,23-,26-/m1/s1.
What are the key properties of dodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,4-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate?
dodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,4-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 582.65 g/mol, XLogP of 3.47, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,4-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 66977831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).