[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate

C33H55FN2O7 — CID 57096587

IUPAC[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CC1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C33H55FN2O7/c1-3-5-7-9-11-13-15-17-19-21-30(37)41-25-28-27(23-29(42-28)36-24-26(34)32(39)35-33(36)40)43-31(38)22-20-18-16-14-12-10-8-6-4-2/h24,27-29H,3-23,25H2,1-2H3,(H,35,39,40)/t27?,28-,29-/m0/s1
InChIKeyJYIITHBWENNJSZ-KEKPXRHTSA-N
MW610.81 g/mol
LogP7.26
Rot. Bonds24

About [(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate

[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate (PubChem CID 57096587) has the molecular formula C33H55FN2O7 and a molecular weight of 610.81 g/mol. Its IUPAC name is [(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate.

Molecular Properties

Compound Name[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
PubChem CID57096587
Molecular FormulaC33H55FN2O7
Molecular Weight610.81 g/mol
Exact Mass610.40
IUPAC Name[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CC1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C33H55FN2O7/c1-3-5-7-9-11-13-15-17-19-21-30(37)41-25-28-27(23-29(42-28)36-24-26(34)32(39)35-33(36)40)43-31(38)22-20-18-16-14-12-10-8-6-4-2/h24,27-29H,3-23,25H2,1-2H3,(H,35,39,40)/t27?,28-,29-/m0/s1
InChIKeyJYIITHBWENNJSZ-KEKPXRHTSA-N
XLogP7.26
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.81
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022654
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate
CID 22803941
4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid
CID 57021309
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octanoate
CID 139611605
[(2R,3S,5R)-2-[bis(2,2,2-trichloroethyl)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 100941857
[(2R,3S,5R)-2-(azidooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecanoate
CID 54175678
[(2R,3S,5R)-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 10416927
[(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 162661640
[3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate
CID 54573718
[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 142834334
[(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022657
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate
CID 102034944

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate?
The IUPAC name of [(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate (CID 57096587) is [(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate.
What is the SMILES notation for [(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate?
The canonical SMILES for [(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate is CCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CC1OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate?
The InChIKey is JYIITHBWENNJSZ-KEKPXRHTSA-N. The full InChI is InChI=1S/C33H55FN2O7/c1-3-5-7-9-11-13-15-17-19-21-30(37)41-25-28-27(23-29(42-28)36-24-26(34)32(39)35-33(36)40)43-31(38)22-20-18-16-14-12-10-8-6-4-2/h24,27-29H,3-23,25H2,1-2H3,(H,35,39,40)/t27?,28-,29-/m0/s1.
What are the key properties of [(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate?
[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate has a molecular weight of 610.81 g/mol, XLogP of 7.26, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate is sourced from PubChem (CID 57096587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).